HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=82",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=80",
"results": [
{
"id": "mp-763427",
"created_at": "2022-09-04T14:40:09.221230Z",
"structure_string": "V4 O7 F5\n1.0\n5.261077 0.000000 0.000000\n0.040760 5.374138 0.000000\n0.007508 0.215180 7.348012\nV O F\n4 7 5\ndirect\n0.500645 0.532046 0.468011 V\n0.465904 0.465302 0.976168 V\n0.020586 0.005887 0.527067 V\n0.956864 0.974601 0.023553 V\n0.927067 0.997946 0.251140 O\n0.720649 0.786620 0.967673 O\n0.577027 0.500399 0.248628 O\n0.429701 0.496038 0.749897 O\n0.305289 0.784592 0.461305 O\n0.289923 0.218628 0.033616 O\n0.074191 0.002435 0.752282 O\n0.798675 0.703603 0.544192 F\n0.793739 0.292423 0.959350 F\n0.709558 0.218951 0.536633 F\n0.217013 0.715243 0.044856 F\n0.213169 0.305285 0.455630 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2830490782429513,
"density_atomic": 0.07701346318058207,
"volume": 207.75588240309378,
"volume_molar": 7.819594797183987,
"formula_full": "V4 O7 F5",
"formula_reduced": "V4O7F5",
"formula_anonymous": "A4B5C7",
"energy": -120.91186117,
"energy_per_atom": -7.556991323125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.99286117,
"band_gap": 1.2832,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0029893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.280000Z",
"spacegroup": 1
},
{
"id": "mp-1045123",
"created_at": "2022-09-04T14:40:09.309015Z",
"structure_string": "Y4 Co12 O24\n1.0\n-5.739898 0.000000 0.000000\n2.602822 5.595450 0.000000\n-0.800802 -2.218668 -14.933777\nY Co O\n4 12 24\ndirect\n0.334890 0.668986 0.456450 Y\n0.965155 0.984674 0.123079 Y\n0.665110 0.331014 0.543550 Y\n0.034845 0.015326 0.876921 Y\n0.318570 0.179219 0.338752 Co\n0.681430 0.820781 0.661248 Co\n0.000000 0.500000 0.000000 Co\n0.814660 0.163360 0.333587 Co\n0.185340 0.836640 0.666413 Co\n0.500000 0.500000 0.000000 Co\n0.592203 0.328605 0.165351 Co\n0.000000 0.000000 0.500000 Co\n0.407797 0.671395 0.834649 Co\n0.844697 0.640186 0.320997 Co\n0.155303 0.359814 0.679003 Co\n0.500000 0.000000 0.000000 Co\n0.892664 0.442870 0.410826 O\n0.160809 0.090859 0.736644 O\n0.532994 0.790796 0.070675 O\n0.339175 0.090333 0.218951 O\n0.705528 0.715417 0.540731 O\n0.166067 0.437099 0.899804 O\n0.839191 0.909141 0.263356 O\n0.107336 0.557130 0.589174 O\n0.467006 0.209204 0.929325 O\n0.294472 0.284583 0.459269 O\n0.660825 0.909667 0.781049 O\n0.833933 0.562901 0.100196 O\n0.162821 0.868402 0.376640 O\n0.511197 0.491625 0.671384 O\n0.865176 0.168344 0.007110 O\n0.724188 0.009475 0.435256 O\n0.144551 0.656623 0.760389 O\n0.346948 0.304856 0.091697 O\n0.855449 0.343377 0.239611 O\n0.275812 0.990525 0.564744 O\n0.653052 0.695144 0.908303 O\n0.488803 0.508375 0.328616 O\n0.837179 0.131598 0.623360 O\n0.134824 0.831656 0.992890 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"Co",
"O"
],
"chemical_system": "Co-O-Y",
"density": 5.00899899703213,
"density_atomic": 0.08339713575755195,
"volume": 479.6327791914345,
"volume_molar": 7.2210402735020445,
"formula_full": "Y4 Co12 O24",
"formula_reduced": "Y(CoO2)3",
"formula_anonymous": "AB3C6",
"energy": -301.89494807,
"energy_per_atom": -7.54737370175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.75094807,
"band_gap": 0.6111,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0003475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.020000Z",
"spacegroup": 2
},
{
"id": "mp-1204440",
"created_at": "2022-09-04T14:40:09.172323Z",
"structure_string": "In10 Mo36 O56\n1.0\n10.053973 0.000000 0.000000\n0.000000 10.432597 0.000000\n0.000000 2.758572 14.499206\nIn Mo O\n10 36 56\ndirect\n0.551954 0.946782 0.899213 In\n0.051954 0.553218 0.100787 In\n0.448046 0.053218 0.100787 In\n0.948046 0.446782 0.899213 In\n0.476197 0.918827 0.707015 In\n0.976197 0.581173 0.292985 In\n0.523803 0.081173 0.292985 In\n0.023803 0.418827 0.707015 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.623552 0.283769 0.950166 Mo\n0.123552 0.216231 0.049834 Mo\n0.376448 0.716231 0.049834 Mo\n0.876448 0.783769 0.950166 Mo\n0.361093 0.472761 0.943680 Mo\n0.861093 0.027239 0.056320 Mo\n0.638907 0.527239 0.056320 Mo\n0.138907 0.972761 0.943680 Mo\n0.632868 0.592153 0.833445 Mo\n0.132868 0.907847 0.166555 Mo\n0.367132 0.407847 0.166555 Mo\n0.867132 0.092153 0.833445 Mo\n0.355102 0.241516 0.839307 Mo\n0.855102 0.258484 0.160693 Mo\n0.644898 0.758484 0.160693 Mo\n0.144898 0.741516 0.839307 Mo\n0.625008 0.339895 0.724961 Mo\n0.125008 0.160105 0.275039 Mo\n0.374992 0.660105 0.275039 Mo\n0.874992 0.839895 0.724961 Mo\n0.371551 0.543297 0.721827 Mo\n0.871551 0.956703 0.278173 Mo\n0.628449 0.456703 0.278173 Mo\n0.128449 0.043297 0.721827 Mo\n0.644516 0.640541 0.611023 Mo\n0.144516 0.859459 0.388977 Mo\n0.355484 0.359459 0.388977 Mo\n0.855484 0.140541 0.611023 Mo\n0.353706 0.304741 0.612563 Mo\n0.853706 0.195259 0.387437 Mo\n0.646294 0.695259 0.387437 Mo\n0.146294 0.804741 0.612563 Mo\n0.625944 0.396115 0.501560 Mo\n0.125944 0.103885 0.498440 Mo\n0.374056 0.603885 0.498440 Mo\n0.874056 0.896115 0.501560 Mo\n0.530047 0.745211 0.497790 O\n0.030047 0.754789 0.502210 O\n0.469953 0.254789 0.502210 O\n0.969953 0.245211 0.497790 O\n0.743259 0.566784 0.502166 O\n0.243259 0.933216 0.497834 O\n0.256741 0.433216 0.497834 O\n0.756741 0.066784 0.502166 O\n0.519294 0.695846 0.719952 O\n0.019294 0.804154 0.280048 O\n0.480706 0.304154 0.280048 O\n0.980706 0.195846 0.719952 O\n0.469044 0.203252 0.726910 O\n0.969044 0.296748 0.273090 O\n0.530956 0.796748 0.273090 O\n0.030956 0.703252 0.726910 O\n0.484821 0.130872 0.946158 O\n0.984821 0.369128 0.053842 O\n0.515179 0.869128 0.053842 O\n0.015179 0.630872 0.946158 O\n0.268769 0.644971 0.611148 O\n0.768769 0.855029 0.388852 O\n0.731231 0.355029 0.388852 O\n0.231231 0.144971 0.611148 O\n0.504245 0.623276 0.954276 O\n0.004245 0.876724 0.045724 O\n0.495755 0.376724 0.045724 O\n0.995755 0.123276 0.954276 O\n0.251283 0.371585 0.727817 O\n0.751283 0.128415 0.272183 O\n0.748717 0.628415 0.272183 O\n0.248717 0.871585 0.727817 O\n0.253338 0.314416 0.947616 O\n0.753338 0.185584 0.052384 O\n0.746662 0.685584 0.052384 O\n0.246662 0.814416 0.947616 O\n0.725359 0.292892 0.614879 O\n0.225359 0.207108 0.385121 O\n0.274641 0.707108 0.385121 O\n0.774641 0.792892 0.614879 O\n0.734944 0.463960 0.944882 O\n0.234944 0.036040 0.055118 O\n0.265056 0.536040 0.055118 O\n0.765056 0.963960 0.944882 O\n0.276147 0.587695 0.838605 O\n0.776147 0.912305 0.161395 O\n0.723853 0.412305 0.161395 O\n0.223853 0.087695 0.838605 O\n0.733774 0.243234 0.838498 O\n0.233774 0.256766 0.161502 O\n0.266226 0.756766 0.161502 O\n0.766226 0.743234 0.838498 O\n0.728398 0.515644 0.728107 O\n0.228398 0.984356 0.271893 O\n0.271602 0.484356 0.271893 O\n0.771602 0.015644 0.728107 O\n",
"nsites": 102,
"nelements": 3,
"elements": [
"In",
"Mo",
"O"
],
"chemical_system": "In-Mo-O",
"density": 6.0031389050895525,
"density_atomic": 0.06706961379677173,
"volume": 1520.8079221847192,
"volume_molar": 8.978940565019123,
"formula_full": "In10 Mo36 O56",
"formula_reduced": "In5(Mo9O14)2",
"formula_anonymous": "A5B18C28",
"energy": -808.36187248,
"energy_per_atom": -7.925116396862745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -654.61787248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2391765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.539000Z",
"spacegroup": 14
},
{
"id": "mp-1189350",
"created_at": "2022-09-04T14:40:09.179597Z",
"structure_string": "La10 As2 Pb6\n1.0\n4.857198 -8.412915 0.000000\n4.857198 8.412915 0.000000\n0.000000 0.000000 7.376455\nLa As Pb\n10 2 6\ndirect\n0.758482 0.758482 0.750000 La\n0.241518 0.000000 0.750000 La\n0.000000 0.241518 0.750000 La\n0.241518 0.241518 0.250000 La\n0.758482 0.000000 0.250000 La\n0.000000 0.758482 0.250000 La\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.000000 0.000000 0.000000 As\n0.000000 0.000000 0.500000 As\n0.401069 0.401069 0.750000 Pb\n0.598931 0.000000 0.750000 Pb\n0.000000 0.598931 0.750000 Pb\n0.598931 0.598931 0.250000 Pb\n0.401069 0.000000 0.250000 Pb\n0.000000 0.401069 0.250000 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"As",
"Pb"
],
"chemical_system": "As-La-Pb",
"density": 7.66322371648688,
"density_atomic": 0.029858123052249313,
"volume": 602.851022098792,
"volume_molar": 20.169187291048868,
"formula_full": "La10 As2 Pb6",
"formula_reduced": "La5AsPb3",
"formula_anonymous": "AB3C5",
"energy": -96.08228688,
"energy_per_atom": -5.337904826666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.08228688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2543273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.722000Z",
"spacegroup": 193
},
{
"id": "mp-860886",
"created_at": "2022-09-04T14:40:09.183475Z",
"structure_string": "Li14 Cu2 Si4 O16\n1.0\n3.173682 7.752283 0.000000\n-3.173682 7.752283 0.000000\n0.000000 0.089657 7.811067\nLi Cu Si O\n14 2 4 16\ndirect\n0.341898 0.827398 0.625961 Li\n0.827398 0.341898 0.625961 Li\n0.072833 0.072833 0.295784 Li\n0.648104 0.648104 0.853315 Li\n0.938767 0.430269 0.158033 Li\n0.430269 0.938767 0.158033 Li\n0.061233 0.569731 0.841967 Li\n0.569731 0.061233 0.841967 Li\n0.351896 0.351896 0.146685 Li\n0.927167 0.927167 0.704216 Li\n0.658102 0.172602 0.374039 Li\n0.172602 0.658102 0.374039 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.267547 0.267547 0.598492 Cu\n0.732453 0.732453 0.401508 Cu\n0.572652 0.572652 0.288009 Si\n0.144850 0.144850 0.850642 Si\n0.855150 0.855150 0.149358 Si\n0.427348 0.427348 0.711991 Si\n0.532242 0.532242 0.737201 O\n0.048393 0.048393 0.762976 O\n0.395114 0.823914 0.384848 O\n0.823914 0.395114 0.384848 O\n0.616493 0.616493 0.092356 O\n0.132421 0.132421 0.060009 O\n0.409582 0.981451 0.779738 O\n0.981451 0.409582 0.779738 O\n0.018549 0.590418 0.220262 O\n0.590418 0.018549 0.220262 O\n0.867579 0.867579 0.939991 O\n0.383507 0.383507 0.907644 O\n0.604886 0.176086 0.615152 O\n0.176086 0.604886 0.615152 O\n0.951607 0.951607 0.237024 O\n0.467758 0.467758 0.262799 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 2.5602135174313987,
"density_atomic": 0.09366322666182862,
"volume": 384.3557528717019,
"volume_molar": 6.429567904747675,
"formula_full": "Li14 Cu2 Si4 O16",
"formula_reduced": "Li7Cu(SiO4)2",
"formula_anonymous": "AB2C7D8",
"energy": -224.49557453,
"energy_per_atom": -6.235988181388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.50357453,
"band_gap": 0.8933999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.839000Z",
"spacegroup": 12
},
{
"id": "mp-1105247",
"created_at": "2022-09-04T14:40:09.185181Z",
"structure_string": "Sr4 Ca2 W2 O12\n1.0\n5.838793 0.000000 -0.021440\n0.000000 5.945887 0.000000\n-0.006321 0.000000 8.290879\nSr Ca W O\n4 2 2 12\ndirect\n0.490377 0.041631 0.249079 Sr\n0.990377 0.458369 0.749079 Sr\n0.509623 0.958369 0.750921 Sr\n0.009623 0.541631 0.250921 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.415311 0.528189 0.727127 O\n0.915311 0.971811 0.227127 O\n0.584689 0.471811 0.272873 O\n0.084689 0.028189 0.772873 O\n0.230692 0.311828 0.458488 O\n0.730692 0.188172 0.958488 O\n0.769308 0.688172 0.541512 O\n0.269308 0.811828 0.041512 O\n0.316215 0.769120 0.451325 O\n0.816215 0.730880 0.951325 O\n0.683785 0.230880 0.548675 O\n0.183785 0.269120 0.048675 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-Sr-W",
"density": 5.713216011161228,
"density_atomic": 0.06948497483489705,
"volume": 287.83201040976,
"volume_molar": 8.666824409606802,
"formula_full": "Sr4 Ca2 W2 O12",
"formula_reduced": "Sr2CaWO6",
"formula_anonymous": "ABC2D6",
"energy": -157.0548831,
"energy_per_atom": -7.852744155000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.9348831,
"band_gap": 3.5269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.710000Z",
"spacegroup": 14
},
{
"id": "mp-734274",
"created_at": "2022-09-04T14:40:09.185667Z",
"structure_string": "Ca16 Si8 O40\n1.0\n7.325848 0.000000 0.000000\n0.000000 10.659723 0.000000\n0.000000 0.000000 10.934428\nCa Si O\n16 8 40\ndirect\n0.999351 0.695734 0.760533 Ca\n0.499351 0.804266 0.239467 Ca\n0.000649 0.195734 0.739467 Ca\n0.500649 0.304266 0.260533 Ca\n0.000649 0.304266 0.239467 Ca\n0.500649 0.195734 0.760533 Ca\n0.999351 0.804266 0.260533 Ca\n0.499351 0.695734 0.739467 Ca\n0.755072 0.066405 0.077509 Ca\n0.255072 0.433595 0.922491 Ca\n0.244928 0.566405 0.422491 Ca\n0.744928 0.933595 0.577509 Ca\n0.244928 0.933595 0.922491 Ca\n0.744928 0.566405 0.077509 Ca\n0.755072 0.433595 0.577509 Ca\n0.255072 0.066405 0.422491 Ca\n0.231576 0.316749 0.541407 Si\n0.731576 0.183251 0.458593 Si\n0.768424 0.816749 0.958593 Si\n0.268424 0.683251 0.041407 Si\n0.768424 0.683251 0.458593 Si\n0.268424 0.816749 0.541407 Si\n0.231576 0.183251 0.041407 Si\n0.731576 0.316749 0.958593 Si\n0.973093 0.424723 0.807530 O\n0.473093 0.075277 0.192470 O\n0.026907 0.924723 0.692470 O\n0.526907 0.575277 0.307530 O\n0.026907 0.575277 0.192470 O\n0.526907 0.924723 0.807530 O\n0.973093 0.075277 0.307530 O\n0.473093 0.424723 0.692470 O\n0.050520 0.382788 0.592455 O\n0.550520 0.117212 0.407545 O\n0.949480 0.882788 0.907545 O\n0.449480 0.617212 0.092455 O\n0.949480 0.617212 0.407545 O\n0.449480 0.882788 0.592455 O\n0.050520 0.117212 0.092455 O\n0.550520 0.382788 0.907545 O\n0.264065 0.182255 0.609363 O\n0.764065 0.317745 0.390637 O\n0.735935 0.682255 0.890637 O\n0.235935 0.817745 0.109363 O\n0.735935 0.817745 0.390637 O\n0.235935 0.682255 0.609363 O\n0.264065 0.317745 0.109363 O\n0.764065 0.182255 0.890637 O\n0.416379 0.410551 0.559048 O\n0.916379 0.089449 0.440952 O\n0.583621 0.910551 0.940952 O\n0.083621 0.589449 0.059048 O\n0.583621 0.589449 0.440952 O\n0.083621 0.910551 0.559048 O\n0.416379 0.089449 0.059048 O\n0.916379 0.410551 0.940952 O\n0.235996 0.311456 0.389956 O\n0.735996 0.188544 0.610044 O\n0.764004 0.811456 0.110044 O\n0.264004 0.688544 0.889956 O\n0.764004 0.688544 0.610044 O\n0.264004 0.811456 0.389956 O\n0.235996 0.188544 0.889956 O\n0.735996 0.311456 0.110044 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.928516301087046,
"density_atomic": 0.07495145738707155,
"volume": 853.885998099877,
"volume_molar": 8.034721364922738,
"formula_full": "Ca16 Si8 O40",
"formula_reduced": "Ca2SiO5",
"formula_anonymous": "AB2C5",
"energy": -452.64429,
"energy_per_atom": -7.07256703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.04429,
"band_gap": 3.721000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.182000Z",
"spacegroup": 61
},
{
"id": "mp-1178301",
"created_at": "2022-09-04T14:40:09.193619Z",
"structure_string": "Fe3 Ni1 Sb2 P6 O24\n1.0\n7.640047 -4.353581 0.000000\n7.640047 4.353581 0.000000\n5.159216 0.000000 7.120848\nFe Ni Sb P O\n3 1 2 6 24\ndirect\n0.147920 0.147920 0.147920 Fe\n0.351040 0.351040 0.351040 Fe\n0.649299 0.649299 0.649299 Fe\n0.851285 0.851285 0.851285 Ni\n0.995237 0.995237 0.995237 Sb\n0.497906 0.497906 0.497906 Sb\n0.458966 0.749507 0.041722 P\n0.749507 0.041722 0.458966 P\n0.041722 0.458966 0.749507 P\n0.958926 0.541254 0.252360 P\n0.252360 0.958926 0.541254 P\n0.541254 0.252360 0.958926 P\n0.504711 0.309317 0.114489 O\n0.114489 0.504711 0.309317 O\n0.261763 0.915112 0.060196 O\n0.309317 0.114489 0.504711 O\n0.608876 0.807051 0.013275 O\n0.433861 0.584099 0.236769 O\n0.915112 0.060196 0.261763 O\n0.584099 0.236769 0.433861 O\n0.994965 0.388546 0.190375 O\n0.236769 0.433861 0.584099 O\n0.941245 0.738518 0.086861 O\n0.190375 0.994965 0.388546 O\n0.807051 0.013275 0.608876 O\n0.060196 0.261763 0.915112 O\n0.765434 0.561915 0.415274 O\n0.013275 0.608876 0.807051 O\n0.415274 0.765434 0.561915 O\n0.086861 0.941245 0.738518 O\n0.561915 0.415274 0.765434 O\n0.388546 0.190375 0.994965 O\n0.692709 0.886292 0.492927 O\n0.738518 0.086861 0.941245 O\n0.886292 0.492927 0.692709 O\n0.492927 0.692709 0.886292 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P-Sb",
"density": 3.6441916657846063,
"density_atomic": 0.07599729424384145,
"volume": 473.70107525791695,
"volume_molar": 7.924151537129248,
"formula_full": "Fe3 Ni1 Sb2 P6 O24",
"formula_reduced": "Fe3NiSb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -271.71970585,
"energy_per_atom": -7.5477696069444455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.92270585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0076211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.442000Z",
"spacegroup": 146
},
{
"id": "mp-1214120",
"created_at": "2022-09-04T14:40:09.198253Z",
"structure_string": "Ca12 Si4 O26\n1.0\n5.090269 -8.816605 0.000000\n5.090269 8.816605 0.000000\n0.000000 0.000000 7.580399\nCa Si O\n12 4 26\ndirect\n0.666067 0.620940 0.621681 Ca\n0.954873 0.333933 0.621681 Ca\n0.379060 0.045127 0.621681 Ca\n0.333933 0.379060 0.378319 Ca\n0.045127 0.666067 0.378319 Ca\n0.620940 0.954873 0.378319 Ca\n0.334682 0.382062 0.870087 Ca\n0.047381 0.665318 0.870087 Ca\n0.617938 0.952619 0.870087 Ca\n0.382062 0.047381 0.129913 Ca\n0.665318 0.617938 0.129913 Ca\n0.952619 0.334682 0.129913 Ca\n0.333333 0.666667 0.655560 Si\n0.666667 0.333333 0.344440 Si\n0.333333 0.666667 0.094464 Si\n0.666667 0.333333 0.905536 Si\n0.412158 0.565347 0.147276 O\n0.153189 0.587842 0.147276 O\n0.434653 0.846811 0.147276 O\n0.586483 0.433058 0.396618 O\n0.846575 0.413517 0.396618 O\n0.566942 0.153425 0.396618 O\n0.413517 0.566942 0.603382 O\n0.153425 0.586483 0.603382 O\n0.433058 0.846575 0.603382 O\n0.235717 0.917419 0.880742 O\n0.681702 0.764283 0.880742 O\n0.082581 0.318298 0.880742 O\n0.228613 0.928016 0.369255 O\n0.699403 0.771387 0.369255 O\n0.071984 0.300597 0.369255 O\n0.318298 0.235717 0.119258 O\n0.917419 0.681702 0.119258 O\n0.764283 0.082581 0.119258 O\n0.333333 0.666667 0.874826 O\n0.666667 0.333333 0.125174 O\n0.300597 0.228613 0.630745 O\n0.928016 0.699403 0.630745 O\n0.771387 0.071984 0.630745 O\n0.587842 0.434653 0.852724 O\n0.846811 0.412158 0.852724 O\n0.565347 0.153189 0.852724 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.4631395203776245,
"density_atomic": 0.061728412962880584,
"volume": 680.3998026849653,
"volume_molar": 9.755865202012112,
"formula_full": "Ca12 Si4 O26",
"formula_reduced": "Ca6Si2O13",
"formula_anonymous": "A2B6C13",
"energy": -288.16276881000005,
"energy_per_atom": -6.861018305000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.30076881,
"band_gap": 0.2308,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9982588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.519000Z",
"spacegroup": 147
},
{
"id": "mp-556508",
"created_at": "2022-09-04T14:40:09.199244Z",
"structure_string": "K16 Th2 Mo12 O48\n1.0\n10.506195 0.000000 0.000000\n4.982406 9.261686 0.000000\n1.762664 3.156900 14.303217\nK Th Mo O\n16 2 12 48\ndirect\n0.995365 0.355788 0.456583 K\n0.666320 0.504176 0.949826 K\n0.990436 0.154285 0.041340 K\n0.333680 0.495824 0.050174 K\n0.009564 0.845715 0.958660 K\n0.323740 0.982908 0.552818 K\n0.310890 0.205160 0.951488 K\n0.689110 0.794840 0.048512 K\n0.004635 0.644212 0.543417 K\n0.016328 0.248850 0.748060 K\n0.983672 0.751150 0.251940 K\n0.676260 0.017092 0.447182 K\n0.332977 0.576467 0.751591 K\n0.669353 0.321920 0.541393 K\n0.667023 0.423533 0.248409 K\n0.330647 0.678080 0.458607 K\n0.308563 0.068538 0.248797 Th\n0.691437 0.931462 0.751203 Th\n0.670462 0.111848 0.155905 Mo\n0.348363 0.270403 0.646556 Mo\n0.990709 0.949257 0.645529 Mo\n0.331035 0.390919 0.343108 Mo\n0.668965 0.609081 0.656892 Mo\n0.001560 0.446169 0.149658 Mo\n0.329538 0.888152 0.844095 Mo\n0.334237 0.803357 0.143676 Mo\n0.998440 0.553831 0.850342 Mo\n0.651637 0.729597 0.353444 Mo\n0.665763 0.196643 0.856324 Mo\n0.009291 0.050743 0.354471 Mo\n0.372024 0.432100 0.602271 O\n0.202460 0.281704 0.588241 O\n0.498630 0.099808 0.166073 O\n0.358821 0.706301 0.901211 O\n0.007422 0.616963 0.103479 O\n0.175192 0.807173 0.110135 O\n0.797540 0.718296 0.411759 O\n0.992578 0.383037 0.896521 O\n0.642493 0.509487 0.767415 O\n0.852843 0.193155 0.394918 O\n0.803736 0.983390 0.092260 O\n0.512544 0.096371 0.633538 O\n0.965730 0.429558 0.271260 O\n0.305696 0.257149 0.767359 O\n0.822841 0.482679 0.603008 O\n0.488909 0.321484 0.411093 O\n0.696480 0.764819 0.670752 O\n0.501370 0.900192 0.833927 O\n0.303520 0.235181 0.329248 O\n0.053248 0.093716 0.230764 O\n0.177159 0.517321 0.396992 O\n0.660793 0.196301 0.733041 O\n0.857699 0.448617 0.094268 O\n0.627976 0.567900 0.397729 O\n0.034270 0.570442 0.728740 O\n0.010854 0.876147 0.393850 O\n0.511091 0.678516 0.588907 O\n0.946752 0.906284 0.769236 O\n0.196264 0.016610 0.907740 O\n0.339207 0.803699 0.266959 O\n0.744004 0.071718 0.268067 O\n0.171380 0.038479 0.398011 O\n0.672176 0.015276 0.899777 O\n0.828620 0.961521 0.601989 O\n0.989146 0.123853 0.606150 O\n0.357507 0.490513 0.232585 O\n0.824808 0.192827 0.889865 O\n0.487456 0.903629 0.366462 O\n0.147157 0.806845 0.605082 O\n0.142301 0.551383 0.905732 O\n0.327824 0.984724 0.100223 O\n0.255996 0.928282 0.731933 O\n0.179882 0.289255 0.132244 O\n0.494877 0.668497 0.100718 O\n0.694304 0.742851 0.232641 O\n0.641179 0.293699 0.098789 O\n0.505123 0.331503 0.899282 O\n0.820118 0.710745 0.867756 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"K",
"Th",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-Th",
"density": 3.5899436471135733,
"density_atomic": 0.05604351485508372,
"volume": 1391.7756622098195,
"volume_molar": 10.745473005345827,
"formula_full": "K16 Th2 Mo12 O48",
"formula_reduced": "K8Th(MoO4)6",
"formula_anonymous": "AB6C8D24",
"energy": -583.04652741,
"energy_per_atom": -7.474955479615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.64652741,
"band_gap": 3.4234,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.694000Z",
"spacegroup": 2
},
{
"id": "mp-14941",
"created_at": "2022-09-04T14:40:09.201158Z",
"structure_string": "Al8 Pb12 F48\n1.0\n9.812270 0.000000 0.000000\n0.000000 9.564301 0.000000\n0.000000 9.381589 10.403405\nAl Pb F\n8 12 48\ndirect\n0.362987 0.267911 0.423060 Al\n0.862987 0.732089 0.076940 Al\n0.637013 0.732089 0.576940 Al\n0.137013 0.267911 0.923060 Al\n0.650303 0.051926 0.629828 Al\n0.150303 0.948074 0.870172 Al\n0.349697 0.948074 0.370172 Al\n0.849697 0.051926 0.129828 Al\n0.001986 0.719617 0.487858 Pb\n0.501986 0.280383 0.012142 Pb\n0.998014 0.280383 0.512142 Pb\n0.498014 0.719617 0.987858 Pb\n0.213595 0.762167 0.208820 Pb\n0.713595 0.237833 0.291180 Pb\n0.786405 0.237833 0.791180 Pb\n0.286405 0.762167 0.708820 Pb\n0.104780 0.341997 0.176410 Pb\n0.604780 0.658003 0.323590 Pb\n0.895220 0.658003 0.823590 Pb\n0.395220 0.341997 0.676410 Pb\n0.960380 0.227587 0.344346 F\n0.460380 0.772413 0.155654 F\n0.039620 0.772413 0.655654 F\n0.539620 0.227587 0.844346 F\n0.374517 0.558437 0.931928 F\n0.874517 0.441563 0.568072 F\n0.625483 0.441563 0.068072 F\n0.125483 0.558437 0.431928 F\n0.766668 0.837447 0.454191 F\n0.266668 0.162553 0.045809 F\n0.233332 0.162553 0.545809 F\n0.733332 0.837447 0.954191 F\n0.585820 0.568980 0.557176 F\n0.085820 0.431020 0.942824 F\n0.414180 0.431020 0.442824 F\n0.914180 0.568980 0.057176 F\n0.507594 0.643698 0.695056 F\n0.261763 0.434088 0.799657 F\n0.738237 0.565912 0.200343 F\n0.238237 0.434088 0.299657 F\n0.086571 0.159740 0.718218 F\n0.586571 0.840260 0.781782 F\n0.913429 0.840260 0.281782 F\n0.413429 0.159740 0.218218 F\n0.102506 0.808323 0.831563 F\n0.602506 0.191677 0.668437 F\n0.897494 0.191677 0.168437 F\n0.397494 0.808323 0.331563 F\n0.714986 0.256902 0.472653 F\n0.214986 0.743098 0.027347 F\n0.285014 0.743098 0.527347 F\n0.785014 0.256902 0.972653 F\n0.823902 0.007271 0.693184 F\n0.323902 0.992729 0.806816 F\n0.176098 0.992729 0.306816 F\n0.676098 0.007271 0.193184 F\n0.693922 0.905948 0.589395 F\n0.193922 0.094052 0.910605 F\n0.306078 0.094052 0.410605 F\n0.806078 0.905948 0.089395 F\n0.519466 0.913238 0.443919 F\n0.019466 0.086762 0.056081 F\n0.480534 0.086762 0.556081 F\n0.980534 0.913238 0.943919 F\n0.992406 0.643698 0.195056 F\n0.492406 0.356302 0.304944 F\n0.007594 0.356302 0.804944 F\n0.761763 0.565912 0.700343 F\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.146956268315136,
"density_atomic": 0.0696483258355706,
"volume": 976.333589992356,
"volume_molar": 8.64649751125014,
"formula_full": "Al8 Pb12 F48",
"formula_reduced": "Al2Pb3F12",
"formula_anonymous": "A2B3C12",
"energy": -387.12120341,
"energy_per_atom": -5.692958873676471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.94520341,
"band_gap": 5.1837,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.745000Z",
"spacegroup": 14
},
{
"id": "mp-1371447",
"created_at": "2022-09-04T14:40:05.501090Z",
"structure_string": "Al4 Sb4 O12\n1.0\n5.259396 0.000000 0.000000\n0.000000 5.351299 0.000000\n0.000000 0.000000 9.212671\nAl Sb O\n4 4 12\ndirect\n0.959344 0.535113 0.750000 Al\n0.459344 0.964887 0.250000 Al\n0.540656 0.035113 0.750000 Al\n0.040656 0.464887 0.250000 Al\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.632411 0.855619 0.401760 O\n0.132411 0.644381 0.598240 O\n0.867589 0.355619 0.098240 O\n0.367589 0.144381 0.901760 O\n0.367589 0.144381 0.598240 O\n0.867589 0.355619 0.401760 O\n0.132411 0.644381 0.901760 O\n0.632411 0.855619 0.098240 O\n0.160288 0.785195 0.250000 O\n0.660288 0.714805 0.750000 O\n0.339712 0.285195 0.250000 O\n0.839712 0.214805 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb",
"density": 5.039883847069207,
"density_atomic": 0.0771346199999213,
"volume": 259.2869453433543,
"volume_molar": 7.807312410440532,
"formula_full": "Al4 Sb4 O12",
"formula_reduced": "AlSbO3",
"formula_anonymous": "ABC3",
"energy": -135.85936349,
"energy_per_atom": -6.7929681744999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.61536349,
"band_gap": 0.3245999999999993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.458000Z",
"spacegroup": 62
}
]
}