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=density_atomic&page=11465",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=11463",
"results": [
{
"id": "mp-765804",
"created_at": "2022-09-04T14:46:22.250759Z",
"structure_string": "Li6 V1 F8\n1.0\n0.000000 4.199383 4.199383\n4.199383 0.000000 4.199383\n4.199383 4.199383 0.000000\nLi V F\n6 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.245927 0.754073 0.754073 F\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n0.754073 0.245927 0.245927 F\n0.245927 0.245927 0.754073 F\n0.245927 0.754073 0.245927 F\n0.754073 0.245927 0.754073 F\n0.754073 0.754073 0.245927 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7420427373009013,
"density_atomic": 0.10127559562312513,
"volume": 148.11070631289303,
"volume_molar": 5.946290143195084,
"formula_full": "Li6 V1 F8",
"formula_reduced": "Li6VF8",
"formula_anonymous": "AB6C8",
"energy": -81.97454679,
"energy_per_atom": -5.464969786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.57854679,
"band_gap": 3.5201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.684000Z",
"spacegroup": 225
},
{
"id": "mp-769355",
"created_at": "2022-09-04T14:42:05.205744Z",
"structure_string": "Ag8 H24 O16\n1.0\n6.140151 0.000000 0.000000\n0.000000 6.327028 0.000000\n0.000000 0.000000 12.199793\nAg H O\n8 24 16\ndirect\n0.305821 0.659546 0.079905 Ag\n0.805821 0.840454 0.079905 Ag\n0.805821 0.340454 0.420095 Ag\n0.305821 0.159546 0.420095 Ag\n0.694179 0.840454 0.579905 Ag\n0.194179 0.659546 0.579905 Ag\n0.694179 0.340454 0.920095 Ag\n0.194179 0.159546 0.920095 Ag\n0.898333 0.423794 0.134167 H\n0.398333 0.076206 0.134167 H\n0.572896 0.276213 0.134675 H\n0.072896 0.223787 0.134675 H\n0.621959 0.559028 0.213072 H\n0.121959 0.940972 0.213072 H\n0.621959 0.059028 0.286928 H\n0.121959 0.440972 0.286928 H\n0.072896 0.723787 0.365325 H\n0.572896 0.776213 0.365325 H\n0.898333 0.923794 0.365833 H\n0.398333 0.576206 0.365833 H\n0.601667 0.423794 0.634167 H\n0.101667 0.076206 0.634167 H\n0.927104 0.276213 0.634675 H\n0.427104 0.223787 0.634675 H\n0.378041 0.940972 0.713072 H\n0.878041 0.559028 0.713072 H\n0.378041 0.440972 0.786928 H\n0.878041 0.059028 0.786928 H\n0.927104 0.776213 0.865325 H\n0.427104 0.723787 0.865325 H\n0.601667 0.923794 0.865833 H\n0.101667 0.576206 0.865833 H\n0.142862 0.973857 0.134291 O\n0.642862 0.526143 0.134291 O\n0.056308 0.382802 0.140559 O\n0.556308 0.117198 0.140559 O\n0.056308 0.882802 0.359441 O\n0.556308 0.617198 0.359441 O\n0.142862 0.473857 0.365709 O\n0.642862 0.026143 0.365709 O\n0.357138 0.973857 0.634291 O\n0.857138 0.526143 0.634291 O\n0.443692 0.382802 0.640559 O\n0.943692 0.117198 0.640559 O\n0.443692 0.882802 0.859441 O\n0.943692 0.617198 0.859441 O\n0.357138 0.473857 0.865709 O\n0.857138 0.026143 0.865709 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ag",
"H",
"O"
],
"chemical_system": "Ag-H-O",
"density": 4.005088740433466,
"density_atomic": 0.10127679927730775,
"volume": 473.9486273511703,
"volume_molar": 5.946219472744861,
"formula_full": "Ag8 H24 O16",
"formula_reduced": "AgH3O2",
"formula_anonymous": "AB2C3",
"energy": -228.68526909,
"energy_per_atom": -4.764276439375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.69326909,
"band_gap": 1.0711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.044000Z",
"spacegroup": 61
},
{
"id": "mp-1260352",
"created_at": "2022-09-04T14:40:04.407535Z",
"structure_string": "Al10 Ni6 O24\n1.0\n5.680744 0.000000 0.000000\n-2.837501 -4.940113 0.000000\n-0.430724 0.021594 -14.073370\nAl Ni O\n10 6 24\ndirect\n0.161139 0.828859 0.833783 Al\n0.500750 0.999469 0.999245 Al\n0.516914 0.008439 0.623265 Al\n0.660089 0.332371 0.833932 Al\n0.844444 0.672694 0.293537 Al\n0.998534 0.999442 0.499820 Al\n0.156442 0.327132 0.702231 Al\n0.833736 0.168750 0.167973 Al\n0.342491 0.672397 0.168421 Al\n0.483725 0.989483 0.377168 Al\n0.174098 0.327859 0.964738 Ni\n0.831525 0.664551 0.663207 Ni\n0.660768 0.829022 0.830145 Ni\n0.169171 0.334109 0.336419 Ni\n0.999018 0.499644 0.498896 Ni\n0.341666 0.168599 0.167042 Ni\n0.335288 0.698971 0.914625 O\n0.494870 0.997880 0.754409 O\n0.797726 0.159748 0.913675 O\n0.347837 0.146084 0.905512 O\n0.990054 0.503088 0.751423 O\n0.697757 0.355801 0.585273 O\n0.498631 0.486389 0.750572 O\n0.830537 0.666555 0.894094 O\n0.175407 0.856717 0.578669 O\n0.859140 0.681722 0.420178 O\n0.998707 0.980264 0.748169 O\n0.697707 0.846437 0.584856 O\n0.010956 0.020868 0.248300 O\n0.302023 0.152853 0.415132 O\n0.825930 0.144700 0.421432 O\n0.150399 0.352744 0.101656 O\n0.142630 0.320785 0.576719 O\n0.500429 0.505609 0.246792 O\n0.012107 0.494435 0.249581 O\n0.301690 0.642954 0.415162 O\n0.644692 0.859910 0.092629 O\n0.212479 0.860143 0.090552 O\n0.516000 0.990162 0.250183 O\n0.643015 0.291480 0.089617 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.229511408581425,
"density_atomic": 0.10127908848901025,
"volume": 394.94826224014037,
"volume_molar": 5.946085070318795,
"formula_full": "Al10 Ni6 O24",
"formula_reduced": "Al5(NiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -286.21805444,
"energy_per_atom": -7.155451361,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.48405444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.3419336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.056000Z",
"spacegroup": 1
},
{
"id": "mp-697563",
"created_at": "2022-09-04T14:42:58.934360Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.355449 8.963759 0.000000\n-4.355449 8.963759 0.000000\n0.000000 0.939495 4.425803\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.925200 0.386582 0.841452 Ca\n0.386582 0.925200 0.841452 Ca\n0.074800 0.613418 0.158548 Ca\n0.613418 0.074800 0.158548 Ca\n0.000000 0.000000 0.000000 Mg\n0.775820 0.224180 0.500000 B\n0.224180 0.775820 0.500000 B\n0.096823 0.096823 0.381418 B\n0.903177 0.903177 0.618582 B\n0.619474 0.393308 0.794480 H\n0.393308 0.619474 0.794480 H\n0.380526 0.606692 0.205520 H\n0.606692 0.380526 0.205520 H\n0.213374 0.213374 0.300875 H\n0.786626 0.786626 0.699125 H\n0.304999 0.304999 0.751335 C\n0.695001 0.695001 0.248665 C\n0.101098 0.101098 0.689437 O\n0.898902 0.898902 0.310563 O\n0.919804 0.191757 0.279811 O\n0.191757 0.919804 0.279811 O\n0.080196 0.808243 0.720189 O\n0.808243 0.080196 0.720189 O\n0.723075 0.365255 0.673940 O\n0.365255 0.723075 0.673940 O\n0.276925 0.634745 0.326060 O\n0.634745 0.276925 0.326060 O\n0.846051 0.584802 0.350852 O\n0.584802 0.846051 0.350852 O\n0.153949 0.415198 0.649148 O\n0.415198 0.153949 0.649148 O\n0.175095 0.175095 0.175867 O\n0.824905 0.824905 0.824133 O\n0.343421 0.343421 0.964700 O\n0.656579 0.656580 0.035300 O\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Ca",
"Mg",
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-Ca-H-Mg-O",
"density": 2.623205530026553,
"density_atomic": 0.10127980710830657,
"volume": 345.57727743864785,
"volume_molar": 5.946042880551743,
"formula_full": "Ca4 Mg1 B4 H6 C2 O18",
"formula_reduced": "Ca4MgB4H6(CO9)2",
"formula_anonymous": "AB2C4D4E6F18",
"energy": -251.18453805,
"energy_per_atom": -7.176701087142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.81853805,
"band_gap": 4.2989,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.040000Z",
"spacegroup": 12
},
{
"id": "mp-849786",
"created_at": "2022-09-04T14:40:36.003429Z",
"structure_string": "Zn4 P8 H60 C16 N4 O32\n1.0\n13.938290 0.000000 0.000000\n0.000000 8.550762 0.000000\n0.000000 0.179727 10.272659\nZn P H C N O\n4 8 60 16 4 32\ndirect\n0.424857 0.782965 0.974501 Zn\n0.575143 0.782965 0.474501 Zn\n0.868569 0.281458 0.584681 Zn\n0.131431 0.281458 0.084681 Zn\n0.386088 0.754054 0.658632 P\n0.613912 0.754054 0.158632 P\n0.226183 0.592549 0.992024 P\n0.773817 0.592549 0.492024 P\n0.036711 0.250438 0.793176 P\n0.963289 0.250438 0.293176 P\n0.305369 0.092242 0.962443 P\n0.694631 0.092242 0.462443 P\n0.777919 0.909480 0.785449 H\n0.944043 0.906823 0.719365 H\n0.222081 0.909480 0.285449 H\n0.140119 0.885671 0.555945 H\n0.055957 0.906823 0.219365 H\n0.016287 0.885789 0.504585 H\n0.859881 0.885671 0.055945 H\n0.983713 0.885789 0.004585 H\n0.737785 0.781060 0.915376 H\n0.027188 0.775470 0.798966 H\n0.262215 0.781060 0.415376 H\n0.972812 0.775470 0.298966 H\n0.770445 0.703315 0.759327 H\n0.934971 0.698738 0.694145 H\n0.229555 0.703315 0.259327 H\n0.065029 0.698738 0.194145 H\n0.973775 0.609650 0.978273 H\n0.026225 0.609650 0.478273 H\n0.151317 0.607079 0.521443 H\n0.848683 0.607079 0.021443 H\n0.888164 0.527693 0.868490 H\n0.111836 0.527693 0.368490 H\n0.620641 0.521791 0.883867 H\n0.379359 0.521791 0.383867 H\n0.524529 0.420101 0.808352 H\n0.643686 0.408830 0.740432 H\n0.475471 0.420101 0.308352 H\n0.356314 0.408830 0.240432 H\n0.413018 0.393888 0.587383 H\n0.745046 0.375216 0.998205 H\n0.586982 0.393888 0.087383 H\n0.254954 0.375216 0.498205 H\n0.511278 0.288642 0.514059 H\n0.488722 0.288642 0.014059 H\n0.767219 0.260079 0.856081 H\n0.232781 0.260079 0.356081 H\n0.418232 0.183227 0.599240 H\n0.581768 0.183227 0.099240 H\n0.261265 0.166145 0.509642 H\n0.738735 0.166145 0.009642 H\n0.515536 0.137306 0.824796 H\n0.484464 0.137306 0.324796 H\n0.633927 0.125006 0.753568 H\n0.366073 0.125006 0.253568 H\n0.607327 0.029484 0.908100 H\n0.392673 0.029484 0.408100 H\n0.899686 0.014376 0.926345 H\n0.100314 0.014376 0.426345 H\n0.298363 0.949691 0.729503 H\n0.701637 0.949691 0.229503 H\n0.193080 0.837182 0.928237 H\n0.806920 0.837182 0.428237 H\n0.281078 0.578765 0.737137 H\n0.718922 0.578765 0.237137 H\n0.133467 0.451126 0.785556 H\n0.866533 0.451126 0.285556 H\n0.305123 0.335312 0.879309 H\n0.694877 0.335312 0.379309 H\n0.154023 0.076649 0.785837 H\n0.845977 0.076649 0.285837 H\n0.909062 0.899657 0.973544 C\n0.090938 0.899657 0.473544 C\n0.785435 0.793298 0.831028 C\n0.953693 0.790142 0.762994 C\n0.214565 0.793298 0.331028 C\n0.046307 0.790142 0.262994 C\n0.900223 0.617584 0.941294 C\n0.099777 0.617584 0.441294 C\n0.601408 0.416965 0.830055 C\n0.398592 0.416965 0.330055 C\n0.434916 0.286567 0.538975 C\n0.726135 0.268690 0.946631 C\n0.565084 0.286567 0.038975 C\n0.273865 0.268690 0.446631 C\n0.592598 0.130516 0.844231 C\n0.407402 0.130516 0.344231 C\n0.887050 0.775120 0.877122 N\n0.112950 0.775120 0.377122 N\n0.621291 0.275650 0.914667 N\n0.378709 0.275650 0.414667 N\n0.243966 0.996627 0.863915 O\n0.756034 0.996627 0.363915 O\n0.329810 0.916405 0.644808 O\n0.670190 0.916405 0.144808 O\n0.158547 0.741144 0.962836 O\n0.440204 0.743533 0.786658 O\n0.841453 0.741144 0.462836 O\n0.559796 0.743533 0.286658 O\n0.445717 0.737863 0.536102 O\n0.554283 0.737863 0.036102 O\n0.675973 0.645975 0.541685 O\n0.324027 0.645975 0.041685 O\n0.307160 0.619069 0.649865 O\n0.692840 0.619069 0.149865 O\n0.234381 0.497907 0.863413 O\n0.827230 0.498928 0.598329 O\n0.765619 0.497907 0.363413 O\n0.172770 0.498928 0.098329 O\n0.073706 0.415136 0.738608 O\n0.926294 0.415136 0.238608 O\n0.045132 0.240195 0.940691 O\n0.348502 0.241274 0.884721 O\n0.954868 0.240195 0.440691 O\n0.651498 0.241274 0.384721 O\n0.933776 0.229066 0.747692 O\n0.066224 0.229066 0.247692 O\n0.754698 0.147877 0.577997 O\n0.245302 0.147877 0.077997 O\n0.100406 0.118481 0.728240 O\n0.899594 0.118481 0.228240 O\n0.606825 0.000541 0.509125 O\n0.393175 0.000541 0.009125 O\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8039732652792284,
"density_atomic": 0.10128018790539293,
"volume": 1224.3263224968532,
"volume_molar": 5.94602052439452,
"formula_full": "Zn4 P8 H60 C16 N4 O32",
"formula_reduced": "ZnP2H15C4NO8",
"formula_anonymous": "ABC2D4E8F15",
"energy": -725.70749432,
"energy_per_atom": -5.852479792903226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.27949432,
"band_gap": 4.7559000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.713000Z",
"spacegroup": 7
},
{
"id": "mp-768600",
"created_at": "2022-09-04T14:42:59.576828Z",
"structure_string": "Al2 Ni4 O8\n1.0\n0.000000 4.103844 4.103844\n4.103844 0.000000 4.103844\n4.103844 4.103844 0.000000\nAl Ni O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.368593 0.877136 0.877136 O\n0.877136 0.877136 0.877136 O\n0.372864 0.881407 0.372864 O\n0.372864 0.372864 0.881407 O\n0.877136 0.877136 0.368593 O\n0.877136 0.368593 0.877136 O\n0.881407 0.372864 0.372864 O\n0.372864 0.372864 0.372864 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 5.006143490589229,
"density_atomic": 0.10128042368462777,
"volume": 138.23006945146602,
"volume_molar": 5.946006682152174,
"formula_full": "Al2 Ni4 O8",
"formula_reduced": "Al(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -96.95876869,
"energy_per_atom": -6.925626335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.29876869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0023379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.341000Z",
"spacegroup": 227
},
{
"id": "mp-625941",
"created_at": "2022-09-04T14:47:18.971314Z",
"structure_string": "Te1 H6 O6\n1.0\n0.000000 3.893369 4.453338\n3.701474 0.000000 4.453338\n3.701474 3.893369 0.000000\nTe H O\n1 6 6\ndirect\n0.024106 0.975894 0.975894 Te\n0.141343 0.372230 0.858657 H\n0.212789 0.787211 0.420194 H\n0.548506 0.451494 0.232977 H\n0.767023 0.232977 0.451494 H\n0.627770 0.858657 0.372230 H\n0.579806 0.420194 0.787211 H\n0.273096 0.726904 0.726904 O\n0.226265 0.208440 0.773735 O\n0.265976 0.734024 0.238251 O\n0.738167 0.261833 0.261833 O\n0.791560 0.773735 0.208440 O\n0.761749 0.238251 0.734024 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 2.9709021776803763,
"density_atomic": 0.10128087119384392,
"volume": 128.35592591930794,
"volume_molar": 5.945980409740037,
"formula_full": "Te1 H6 O6",
"formula_reduced": "Te(HO)6",
"formula_anonymous": "AB6C6",
"energy": -69.0485226,
"energy_per_atom": -5.3114248153846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.9265226,
"band_gap": 1.9116,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.897000Z",
"spacegroup": 42
},
{
"id": "mp-1037599",
"created_at": "2022-09-04T14:39:37.793464Z",
"structure_string": "K1 Mg30 Fe1 O32\n1.0\n8.579136 0.000000 0.000000\n0.000000 8.579136 0.000000\n0.000000 0.000000 8.585199\nK Mg Fe O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251704 0.251704 0.000000 Mg\n0.251704 0.748296 0.000000 Mg\n0.748296 0.251704 0.000000 Mg\n0.748296 0.748296 0.000000 Mg\n0.251280 0.251280 0.500000 Mg\n0.251280 0.748720 0.500000 Mg\n0.748720 0.251280 0.500000 Mg\n0.748720 0.748720 0.500000 Mg\n0.000000 0.252826 0.251577 Mg\n0.000000 0.747174 0.251577 Mg\n0.500000 0.250033 0.251247 Mg\n0.500000 0.749967 0.251247 Mg\n0.000000 0.252826 0.748423 Mg\n0.000000 0.747174 0.748423 Mg\n0.500000 0.250033 0.748753 Mg\n0.500000 0.749967 0.748753 Mg\n0.252826 0.000000 0.251577 Mg\n0.250033 0.500000 0.251247 Mg\n0.747174 0.000000 0.251577 Mg\n0.749967 0.500000 0.251247 Mg\n0.252826 0.000000 0.748423 Mg\n0.250033 0.500000 0.748753 Mg\n0.747174 0.000000 0.748423 Mg\n0.749967 0.500000 0.748753 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.244764 O\n0.000000 0.500000 0.252450 O\n0.500000 0.000000 0.252450 O\n0.500000 0.500000 0.273079 O\n0.000000 0.000000 0.755236 O\n0.000000 0.500000 0.747550 O\n0.500000 0.000000 0.747550 O\n0.500000 0.500000 0.726921 O\n0.249288 0.249288 0.249100 O\n0.249288 0.750712 0.249100 O\n0.750712 0.249288 0.249100 O\n0.750712 0.750712 0.249100 O\n0.249288 0.249288 0.750900 O\n0.249288 0.750712 0.750900 O\n0.750712 0.249288 0.750900 O\n0.750712 0.750712 0.750900 O\n0.000000 0.240234 0.000000 O\n0.000000 0.759766 0.000000 O\n0.500000 0.225938 0.000000 O\n0.500000 0.774062 0.000000 O\n0.000000 0.247444 0.500000 O\n0.000000 0.752556 0.500000 O\n0.500000 0.245623 0.500000 O\n0.500000 0.754377 0.500000 O\n0.240234 0.000000 0.000000 O\n0.225938 0.500000 0.000000 O\n0.759766 0.000000 0.000000 O\n0.774062 0.500000 0.000000 O\n0.247444 0.000000 0.500000 O\n0.245623 0.500000 0.500000 O\n0.752556 0.000000 0.500000 O\n0.754377 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-K-Mg-O",
"density": 3.511091693450793,
"density_atomic": 0.1012843866981783,
"volume": 631.884163851595,
"volume_molar": 5.945774029264388,
"formula_full": "K1 Mg30 Fe1 O32",
"formula_reduced": "KMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -402.82576533,
"energy_per_atom": -6.29415258328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.58576533,
"band_gap": 2.7585,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0043192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.199000Z",
"spacegroup": 123
},
{
"id": "mp-780707",
"created_at": "2022-09-04T14:40:11.058241Z",
"structure_string": "Li8 V10 Cr4 O24\n1.0\n9.148716 0.000000 0.000000\n0.000000 5.110767 0.000000\n0.000000 2.054530 9.713023\nLi V Cr O\n8 10 4 24\ndirect\n0.913916 0.005541 0.738825 Li\n0.921930 0.495989 0.256236 Li\n0.581527 0.759384 0.502217 Li\n0.585670 0.505466 0.262091 Li\n0.413916 0.994459 0.261175 Li\n0.421930 0.504011 0.743764 Li\n0.081527 0.240616 0.497783 Li\n0.085670 0.494534 0.737909 Li\n0.921255 0.262170 0.002768 V\n0.926948 0.749321 0.492967 V\n0.748893 0.996779 0.254911 V\n0.741092 0.509965 0.740786 V\n0.574588 0.254337 0.004555 V\n0.426948 0.250679 0.507033 V\n0.248893 0.003221 0.745089 V\n0.421255 0.737830 0.997232 V\n0.241092 0.490035 0.259214 V\n0.074588 0.745663 0.995445 V\n0.749799 0.246820 0.502647 Cr\n0.745586 0.760082 0.995381 Cr\n0.245586 0.239918 0.004619 Cr\n0.249799 0.753180 0.497353 Cr\n0.893925 0.120058 0.378150 O\n0.899454 0.879692 0.110694 O\n0.770513 0.863171 0.614537 O\n0.903467 0.381989 0.619145 O\n0.753997 0.147999 0.887564 O\n0.897939 0.632262 0.876119 O\n0.761565 0.628479 0.375392 O\n0.591704 0.134446 0.384980 O\n0.593439 0.866428 0.122739 O\n0.750344 0.372011 0.121046 O\n0.595611 0.384635 0.618564 O\n0.588924 0.628584 0.881639 O\n0.393925 0.879942 0.621850 O\n0.399454 0.120308 0.889306 O\n0.270513 0.136829 0.385463 O\n0.403467 0.618011 0.380855 O\n0.253997 0.852001 0.112436 O\n0.397939 0.367738 0.123881 O\n0.261565 0.371521 0.624608 O\n0.091704 0.865554 0.615020 O\n0.093439 0.133572 0.877261 O\n0.250344 0.627989 0.878954 O\n0.095611 0.615365 0.381436 O\n0.088924 0.371416 0.118361 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.23008557655178,
"density_atomic": 0.10128781125042417,
"volume": 454.1513873398796,
"volume_molar": 5.9455730019783415,
"formula_full": "Li8 V10 Cr4 O24",
"formula_reduced": "Li4V5Cr2O12",
"formula_anonymous": "A2B4C5D12",
"energy": -373.34842915,
"energy_per_atom": -8.116270198913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.86442915,
"band_gap": 0.6855000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.574000Z",
"spacegroup": 4
},
{
"id": "mp-24122",
"created_at": "2022-09-04T14:46:57.380464Z",
"structure_string": "Co1 Si1 H12 O6 F6\n1.0\n4.261825 -4.774789 0.000000\n4.261825 4.774789 0.000000\n-1.087671 0.000000 6.307039\nCo Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Si\n0.203958 0.312887 0.815332 H\n0.815332 0.203958 0.312887 H\n0.312887 0.815332 0.203958 H\n0.796042 0.687113 0.184668 H\n0.184668 0.796042 0.687113 H\n0.687113 0.184668 0.796042 H\n0.202737 0.402020 0.058201 H\n0.058201 0.202737 0.402020 H\n0.402020 0.058201 0.202737 H\n0.941799 0.797263 0.597980 H\n0.597980 0.941799 0.797263 H\n0.797263 0.597980 0.941799 H\n0.939620 0.128192 0.300186 O\n0.300186 0.939620 0.128192 O\n0.871808 0.699814 0.060380 O\n0.060380 0.871808 0.699814 O\n0.699814 0.060380 0.871808 O\n0.128192 0.300186 0.939620 O\n0.702475 0.670380 0.433206 F\n0.433206 0.702475 0.670380 F\n0.670380 0.433206 0.702475 F\n0.297525 0.329620 0.566794 F\n0.329620 0.566794 0.297525 F\n0.566794 0.297525 0.329620 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Co",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Co-F-H-O-Si",
"density": 1.999603595162774,
"density_atomic": 0.10129034222949798,
"volume": 256.68784829545405,
"volume_molar": 5.945424437756731,
"formula_full": "Co1 Si1 H12 O6 F6",
"formula_reduced": "CoSiH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -141.47263603000002,
"energy_per_atom": -5.441255231923078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.94063603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9991227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.223000Z",
"spacegroup": 148
},
{
"id": "mp-1222106",
"created_at": "2022-09-04T14:45:07.572697Z",
"structure_string": "Mn23 B3 C3\n1.0\n6.392366 -3.704030 0.000000\n6.392366 3.704030 0.000000\n4.246081 0.000000 6.045906\nMn B C\n23 3 3\ndirect\n0.378938 0.378938 0.378938 Mn\n0.382995 0.382995 0.854716 Mn\n0.854716 0.382995 0.382995 Mn\n0.382995 0.854716 0.382995 Mn\n0.617189 0.617189 0.617189 Mn\n0.620093 0.620093 0.142259 Mn\n0.142259 0.620093 0.620093 Mn\n0.620093 0.142259 0.620093 Mn\n0.001293 0.346095 0.001293 Mn\n0.346095 0.001293 0.001293 Mn\n0.001293 0.001293 0.346095 Mn\n0.342464 0.993606 0.660235 Mn\n0.993606 0.342464 0.660235 Mn\n0.001144 0.001144 0.664074 Mn\n0.660235 0.993606 0.342464 Mn\n0.664074 0.001144 0.001144 Mn\n0.660235 0.342464 0.993606 Mn\n0.001144 0.664074 0.001144 Mn\n0.993606 0.660235 0.342464 Mn\n0.342464 0.660235 0.993606 Mn\n0.006990 0.006990 0.006990 Mn\n0.248335 0.248335 0.248335 Mn\n0.748409 0.748409 0.748409 Mn\n0.271859 0.725508 0.271859 B\n0.725508 0.271859 0.271859 B\n0.271859 0.271859 0.725508 B\n0.722259 0.275591 0.722259 C\n0.275591 0.722259 0.722259 C\n0.722259 0.722259 0.275591 C\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mn",
"B",
"C"
],
"chemical_system": "B-C-Mn",
"density": 7.725718740265968,
"density_atomic": 0.10129091241847317,
"volume": 286.30406526687636,
"volume_molar": 5.945390969646057,
"formula_full": "Mn23 B3 C3",
"formula_reduced": "Mn23(BC)3",
"formula_anonymous": "A3B3C23",
"energy": -263.14889117,
"energy_per_atom": -9.074099695517242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.14889117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.5630058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.687000Z",
"spacegroup": 160
},
{
"id": "mp-754704",
"created_at": "2022-09-04T14:39:45.754004Z",
"structure_string": "Li3 Co4 W1 O8\n1.0\n3.078399 5.167713 0.000000\n-3.078399 5.167713 0.000000\n0.000000 3.671751 4.964693\nLi Co W O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 W\n0.735282 0.735282 0.768851 O\n0.265516 0.740990 0.234549 O\n0.740990 0.265516 0.234549 O\n0.264718 0.264718 0.231149 O\n0.249618 0.249618 0.727570 O\n0.734484 0.259010 0.765451 O\n0.259010 0.734484 0.765451 O\n0.750382 0.750382 0.272430 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"W",
"O"
],
"chemical_system": "Co-Li-O-W",
"density": 5.975174394259775,
"density_atomic": 0.10129180102109342,
"volume": 157.95947785219155,
"volume_molar": 5.9453388125124995,
"formula_full": "Li3 Co4 W1 O8",
"formula_reduced": "Li3Co4WO8",
"formula_anonymous": "AB3C4D8",
"energy": -114.7306664,
"energy_per_atom": -7.17066665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.2446664,
"band_gap": 1.3286999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.9994752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.614000Z",
"spacegroup": 12
}
]
}