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{
"id": "mp-753636",
"created_at": "2022-09-04T14:42:17.077328Z",
"structure_string": "Fe4 P4 O16\n1.0\n5.333061 0.000000 0.000000\n0.000000 7.961096 0.000000\n0.000000 2.164349 8.502332\nFe P O\n4 4 16\ndirect\n0.857293 0.027305 0.065876 Fe\n0.318137 0.513736 0.276090 Fe\n0.142707 0.027305 0.565876 Fe\n0.681863 0.513736 0.776090 Fe\n0.664161 0.749417 0.023262 P\n0.814794 0.257924 0.318025 P\n0.335839 0.749417 0.523262 P\n0.185206 0.257924 0.818025 P\n0.166311 0.116491 0.974990 O\n0.402914 0.680343 0.088227 O\n0.730058 0.178071 0.182646 O\n0.842310 0.777010 0.158209 O\n0.080072 0.338357 0.279350 O\n0.625112 0.396754 0.337997 O\n0.833689 0.116491 0.474990 O\n0.219981 0.622308 0.435256 O\n0.349637 0.939074 0.417229 O\n0.597086 0.680343 0.588227 O\n0.269942 0.178071 0.682646 O\n0.157690 0.777010 0.658209 O\n0.919928 0.338357 0.779350 O\n0.374888 0.396754 0.837997 O\n0.780019 0.622308 0.935256 O\n0.650363 0.939074 0.917229 O\n",
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"elements": [
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"volume": 360.98359980498316,
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"formula_full": "Fe4 P4 O16",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -188.49466574,
"energy_per_atom": -7.8539444058333325,
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"spacegroup": 7
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{
"id": "mp-753637",
"created_at": "2022-09-04T14:39:15.618972Z",
"structure_string": "Li4 V4 O2 F12\n1.0\n-5.320810 0.000000 0.000000\n-0.492188 -6.884867 0.000000\n1.855830 2.715421 7.801023\nLi V O F\n4 4 2 12\ndirect\n0.669084 0.244576 0.898656 Li\n0.141092 0.010883 0.744550 Li\n0.866787 0.992042 0.266080 Li\n0.315617 0.745755 0.085611 Li\n0.730221 0.719056 0.823672 V\n0.175517 0.477591 0.667816 V\n0.835849 0.517144 0.331847 V\n0.286742 0.286154 0.196615 V\n0.062238 0.618192 0.877153 O\n0.168861 0.420565 0.410738 O\n0.365213 0.184439 0.963660 F\n0.549677 0.440749 0.782697 F\n0.082566 0.198085 0.623138 F\n0.349452 0.758665 0.707719 F\n0.825489 0.986231 0.817347 F\n0.799219 0.586804 0.578558 F\n0.171371 0.017864 0.182060 F\n0.665114 0.243418 0.297786 F\n0.920311 0.793316 0.371727 F\n0.452997 0.554465 0.219946 F\n0.926608 0.379525 0.096562 F\n0.639974 0.824480 0.056062 F\n",
"nsites": 22,
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"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.8559872984714847,
"density_atomic": 0.07698352911372808,
"volume": 285.77541525147944,
"volume_molar": 7.822635347235727,
"formula_full": "Li4 V4 O2 F12",
"formula_reduced": "Li2V2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -144.36101638,
"energy_per_atom": -6.561864380909091,
"energy_above_hull": null,
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"energy_uncorrected": -130.64301638,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.568000Z",
"spacegroup": 1
},
{
"id": "mp-753638",
"created_at": "2022-09-04T14:47:12.903353Z",
"structure_string": "Li3 Nb2 Fe3 O10\n1.0\n5.260567 0.000000 0.000000\n-1.090181 5.247671 0.000000\n-2.518788 -2.020632 7.391669\nLi Nb Fe O\n3 2 3 10\ndirect\n0.875683 0.318233 0.416799 Li\n0.330507 0.398849 0.763183 Li\n0.671581 0.612818 0.216545 Li\n0.735361 0.054480 0.688239 Nb\n0.256717 0.914330 0.311295 Nb\n0.500748 0.002023 0.000385 Fe\n0.904956 0.663568 0.881799 Fe\n0.107717 0.316574 0.104411 Fe\n0.926745 0.396273 0.675639 O\n0.480700 0.212277 0.226537 O\n0.341280 0.121977 0.549908 O\n0.687085 0.304920 0.921709 O\n0.904863 0.961972 0.158078 O\n0.101950 0.041590 0.860882 O\n0.310626 0.689223 0.073774 O\n0.660773 0.864913 0.447385 O\n0.543830 0.781619 0.787984 O\n0.067706 0.570344 0.313690 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.346930176071718,
"density_atomic": 0.08821264384014314,
"volume": 204.05238088792774,
"volume_molar": 6.8268453340013036,
"formula_full": "Li3 Nb2 Fe3 O10",
"formula_reduced": "Li3Nb2Fe3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -142.68167224,
"energy_per_atom": -7.926759568888889,
"energy_above_hull": null,
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"energy_uncorrected": -129.04367224,
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"updated_at": "2021-11-28T01:37:57.910000Z",
"spacegroup": 1
},
{
"id": "mp-753639",
"created_at": "2022-09-04T14:46:26.131465Z",
"structure_string": "Li2 Ti2 P2 C2 O14\n1.0\n6.447695 0.000000 0.000000\n0.000000 5.243688 0.000000\n0.000000 1.129391 8.165135\nLi Ti P C O\n2 2 2 2 14\ndirect\n0.250000 0.754670 0.099213 Li\n0.750000 0.245330 0.900787 Li\n0.750000 0.795985 0.315701 Ti\n0.250000 0.204015 0.684299 Ti\n0.250000 0.750644 0.424019 P\n0.750000 0.249356 0.575981 P\n0.750000 0.686305 0.034654 C\n0.250000 0.313695 0.965346 C\n0.750000 0.929838 0.070720 O\n0.250000 0.375428 0.104957 O\n0.750000 0.520129 0.170191 O\n0.060976 0.800843 0.308431 O\n0.439024 0.800843 0.308431 O\n0.750000 0.080761 0.437765 O\n0.250000 0.464991 0.503648 O\n0.750000 0.535009 0.496352 O\n0.250000 0.919239 0.562235 O\n0.939024 0.199157 0.691569 O\n0.560976 0.199157 0.691569 O\n0.250000 0.479871 0.829809 O\n0.750000 0.624572 0.895043 O\n0.250000 0.070162 0.929280 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ti",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Ti",
"density": 2.5238037411142025,
"density_atomic": 0.07969259749786355,
"volume": 276.06077215126277,
"volume_molar": 7.556712855496329,
"formula_full": "Li2 Ti2 P2 C2 O14",
"formula_reduced": "LiTiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -176.66886610999995,
"energy_per_atom": -8.030403004999998,
"energy_above_hull": null,
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"energy_uncorrected": -167.05086611,
"band_gap": 2.5607,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.510000Z",
"spacegroup": 11
},
{
"id": "mp-753640",
"created_at": "2022-09-04T14:43:38.800768Z",
"structure_string": "Bi2 Ru4 O14\n1.0\n-3.610914 3.635357 5.091932\n3.610914 -3.635357 5.091932\n3.610914 3.635357 -5.091932\nBi Ru O\n2 4 14\ndirect\n0.230539 0.750000 0.980539 Bi\n0.269461 0.250000 0.519461 Bi\n0.750000 0.755139 0.005139 Ru\n0.250000 0.744861 0.494861 Ru\n0.748380 0.750000 0.498380 Ru\n0.751620 0.250000 0.001620 Ru\n0.424183 0.674183 0.750000 O\n0.699529 0.449529 0.250000 O\n0.421891 0.071941 0.734491 O\n0.837450 0.687400 0.765509 O\n0.832080 0.066706 0.139809 O\n0.426897 0.692271 0.360191 O\n0.137038 0.387038 0.750000 O\n0.073103 0.433294 0.265374 O\n0.078109 0.812600 0.650050 O\n0.667920 0.807729 0.234626 O\n0.362962 0.112962 0.250000 O\n0.662550 0.428059 0.849950 O\n0.800471 0.050471 0.750000 O\n0.075817 0.825817 0.250000 O\n",
"nsites": 20,
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"elements": [
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-O-Ru",
"density": 6.497861721876924,
"density_atomic": 0.07480372036209482,
"volume": 267.36638101939343,
"volume_molar": 8.050589904952897,
"formula_full": "Bi2 Ru4 O14",
"formula_reduced": "BiRu2O7",
"formula_anonymous": "AB2C7",
"energy": -141.1340682,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:22.737000Z",
"spacegroup": 24
},
{
"id": "mp-753641",
"created_at": "2022-09-04T14:47:22.179988Z",
"structure_string": "Li3 V2 C4 O12\n1.0\n-1.958810 -2.172113 -4.478894\n-1.011704 4.304870 -4.753344\n6.667695 -2.351725 -4.777119\nLi V C O\n3 2 4 12\ndirect\n0.253801 0.530195 0.152294 Li\n0.153693 0.061609 0.325655 Li\n0.539825 0.932850 0.690036 Li\n0.881980 0.995586 0.997717 V\n0.637091 0.505453 0.509066 V\n0.736537 0.399647 0.207916 C\n0.728751 0.885057 0.305410 C\n0.916846 0.117333 0.699233 C\n0.338519 0.605694 0.792911 C\n0.749256 0.338680 0.069047 O\n0.980248 0.888851 0.245686 O\n0.561414 0.949221 0.211814 O\n0.951848 0.395769 0.255023 O\n0.490690 0.471691 0.321600 O\n0.647205 0.817385 0.454795 O\n0.909772 0.195570 0.550225 O\n0.594445 0.606520 0.748271 O\n0.262391 0.559735 0.672381 O\n0.701519 0.079672 0.794105 O\n0.131673 0.073976 0.752944 O\n0.175915 0.649962 0.939361 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.321864538706932,
"density_atomic": 0.08094866889657312,
"volume": 259.4236605277769,
"volume_molar": 7.4394561912987065,
"formula_full": "Li3 V2 C4 O12",
"formula_reduced": "Li3V2(CO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -163.93782738000002,
"energy_per_atom": -7.806563208571429,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:06.329000Z",
"spacegroup": 1
},
{
"id": "mp-753642",
"created_at": "2022-09-04T14:42:43.482172Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n-3.055750 4.265107 5.950616\n3.055750 -4.265107 5.950616\n3.055750 4.265107 -5.950616\nLi Mn O F\n4 8 12 4\ndirect\n0.275793 0.377294 0.898500 Li\n0.521206 0.622706 0.898500 Li\n0.982939 0.871118 0.111821 Li\n0.240703 0.128882 0.111821 Li\n0.485732 0.000000 0.485732 Mn\n0.242465 0.749897 0.492569 Mn\n0.742672 0.250103 0.492569 Mn\n0.624465 0.618799 0.491851 Mn\n0.624465 0.132614 0.005666 Mn\n0.873052 0.867386 0.491851 Mn\n0.873052 0.381201 0.005666 Mn\n0.013030 0.500000 0.513030 Mn\n0.393652 0.660746 0.308183 O\n0.647437 0.914531 0.308183 O\n0.393652 0.085469 0.732906 O\n0.647437 0.339254 0.732906 O\n0.753005 0.000000 0.753005 O\n0.975168 0.733747 0.241421 O\n0.507674 0.266253 0.241421 O\n0.741958 0.500000 0.241958 O\n0.853521 0.160687 0.264492 O\n0.103805 0.410971 0.264492 O\n0.853521 0.589029 0.692834 O\n0.103805 0.839313 0.692834 O\n0.260397 0.500000 0.760397 F\n0.511648 0.750089 0.761559 F\n0.011470 0.249911 0.761559 F\n0.242275 0.000000 0.242275 F\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "F-Li-Mn-O",
"density": 3.9356573594634083,
"density_atomic": 0.09025855222306368,
"volume": 310.21991058311244,
"volume_molar": 6.672099886021846,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -211.43279894,
"energy_per_atom": -7.551171390714286,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.948000Z",
"spacegroup": 44
},
{
"id": "mp-753643",
"created_at": "2022-09-04T14:40:03.531352Z",
"structure_string": "Li4 V2 F10\n1.0\n2.510468 6.273040 0.000000\n-2.510468 6.273040 0.000000\n0.000000 0.176353 5.586521\nLi V F\n4 2 10\ndirect\n0.802814 0.277254 0.981205 Li\n0.722746 0.197186 0.518795 Li\n0.277254 0.802814 0.481205 Li\n0.197186 0.722746 0.018795 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.975058 0.024942 0.250000 F\n0.702776 0.513808 0.554436 F\n0.855067 0.725279 0.811517 F\n0.725279 0.855067 0.311517 F\n0.513808 0.702776 0.054436 F\n0.486192 0.297224 0.945564 F\n0.274721 0.144933 0.688483 F\n0.024942 0.975058 0.750000 F\n0.144933 0.274721 0.188483 F\n0.297224 0.486192 0.445564 F\n",
"nsites": 16,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.0164342018721233,
"density_atomic": 0.0909318034588319,
"volume": 175.95603948671024,
"volume_molar": 6.622700233506795,
"formula_full": "Li4 V2 F10",
"formula_reduced": "Li2VF5",
"formula_anonymous": "AB2C5",
"energy": -95.21614598,
"energy_per_atom": -5.95100912375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:47.035000Z",
"spacegroup": 15
},
{
"id": "mp-753644",
"created_at": "2022-09-04T14:43:18.194054Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n2.943721 -2.833630 -3.974800\n2.944025 8.499781 -3.973802\n2.943872 2.833794 3.974799\nLi V Si O\n4 4 4 16\ndirect\n0.999958 0.999997 0.999961 Li\n0.500050 0.499999 0.000053 Li\n0.749998 0.249999 0.000008 Li\n0.250002 0.750001 0.000004 Li\n0.750002 0.749986 0.000047 V\n0.750062 0.250002 0.500044 V\n0.249915 0.250002 0.999909 V\n0.249983 0.750005 0.499955 V\n0.183673 0.433715 0.382426 Si\n0.683861 0.933724 0.382640 Si\n0.816153 0.566291 0.617381 Si\n0.316354 0.066283 0.617559 Si\n0.641525 0.624713 0.267517 O\n0.141711 0.124626 0.267692 O\n0.892233 0.375291 0.266265 O\n0.392327 0.875374 0.266364 O\n0.107675 0.624621 0.733638 O\n0.607774 0.124711 0.733748 O\n0.358275 0.375375 0.732298 O\n0.858481 0.875283 0.732497 O\n0.125833 0.616360 0.257383 O\n0.626242 0.116365 0.257794 O\n0.366110 0.376078 0.257395 O\n0.866515 0.876077 0.257804 O\n0.873733 0.383647 0.742189 O\n0.374172 0.883640 0.742629 O\n0.633495 0.623918 0.742203 O\n0.133888 0.123916 0.742598 O\n",
"nsites": 28,
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"elements": [
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"O"
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"density": 3.7559029202897865,
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"volume": 265.207853058029,
"volume_molar": 5.703996506331596,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -223.24557829,
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"energy_uncorrected": -205.45357829,
"band_gap": 0.8512999999999993,
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"total_magnetization": 4.2e-06,
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"updated_at": "2021-11-28T01:36:12.474000Z",
"spacegroup": 74
},
{
"id": "mp-753645",
"created_at": "2022-09-04T14:48:13.033434Z",
"structure_string": "Li4 Mn3 Fe2 O10\n1.0\n5.148286 0.000000 0.000000\n0.753635 5.166078 0.000000\n2.501068 2.173130 7.124302\nLi Mn Fe O\n4 3 2 10\ndirect\n0.508478 0.774390 0.433715 Li\n0.972375 0.497281 0.512459 Li\n0.499264 0.397818 0.220854 Li\n0.489757 0.205001 0.593778 Li\n0.504133 0.002702 0.995256 Mn\n0.996372 0.309672 0.896149 Mn\n0.010212 0.696885 0.101476 Mn\n0.008388 0.887867 0.683962 Fe\n0.997587 0.112423 0.310063 Fe\n0.228630 0.975001 0.863303 O\n0.790256 0.645017 0.951479 O\n0.772917 0.877208 0.533544 O\n0.253332 0.776540 0.221106 O\n0.205027 0.537286 0.667322 O\n0.779427 0.460662 0.332640 O\n0.768384 0.205996 0.771552 O\n0.242668 0.130351 0.454412 O\n0.218327 0.329311 0.051135 O\n0.751191 0.073985 0.127752 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.068613320557882,
"density_atomic": 0.10027384213331958,
"volume": 189.48112085640895,
"volume_molar": 6.005694637683508,
"formula_full": "Li4 Mn3 Fe2 O10",
"formula_reduced": "Li4Mn3(FeO5)2",
"formula_anonymous": "A2B3C4D10",
"energy": -139.18326486,
"energy_per_atom": -7.325434992631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.79726486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0009471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.507000Z",
"spacegroup": 1
},
{
"id": "mp-753646",
"created_at": "2022-09-04T14:45:06.833528Z",
"structure_string": "V2 Fe2 P4 H4 O20\n1.0\n5.166564 0.017822 -0.072657\n-1.932006 7.231642 -0.015009\n1.747753 3.154934 9.579095\nV Fe P H O\n2 2 4 4 20\ndirect\n0.499918 0.000176 0.499976 V\n0.999814 0.499846 0.000150 V\n0.000543 0.999970 0.000108 Fe\n0.499758 0.500003 0.500098 Fe\n0.005043 0.881683 0.338712 P\n0.505229 0.381789 0.838710 P\n0.494843 0.618397 0.161274 P\n0.994720 0.118324 0.661318 P\n0.864090 0.172247 0.171593 H\n0.364214 0.672497 0.671545 H\n0.635942 0.327780 0.328368 H\n0.135854 0.827532 0.828457 H\n0.600551 0.277602 0.430737 O\n0.100651 0.777479 0.930783 O\n0.899407 0.222329 0.069253 O\n0.399296 0.722446 0.569189 O\n0.808381 0.008489 0.362628 O\n0.308385 0.508392 0.862740 O\n0.691500 0.491529 0.137269 O\n0.191590 0.991636 0.637177 O\n0.216366 0.518844 0.128054 O\n0.716306 0.018806 0.628006 O\n0.283614 0.981172 0.371918 O\n0.783763 0.481183 0.871923 O\n0.064802 0.896257 0.185828 O\n0.564684 0.396348 0.685817 O\n0.435276 0.603624 0.314197 O\n0.935365 0.103569 0.814233 O\n0.882905 0.676631 0.437649 O\n0.383244 0.176613 0.937641 O\n0.617157 0.823457 0.062305 O\n0.116791 0.323349 0.562345 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P-V",
"density": 3.052571102125878,
"density_atomic": 0.08892929008064511,
"volume": 359.8364495092781,
"volume_molar": 6.771830467260956,
"formula_full": "V2 Fe2 P4 H4 O20",
"formula_reduced": "VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -238.34719236,
"energy_per_atom": -7.44834976125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.69519236,
"band_gap": 0.8250000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.249000Z",
"spacegroup": 2
},
{
"id": "mp-753647",
"created_at": "2022-09-04T14:46:13.126845Z",
"structure_string": "Li4 Fe4 Si2 O12\n1.0\n5.353030 -0.000020 0.000001\n-2.676533 4.832960 6.065667\n2.676535 -4.832962 6.065670\nLi Fe Si O\n4 4 2 12\ndirect\n0.999999 0.141725 0.141727 Li\n0.000001 0.641727 0.641725 Li\n0.000001 0.358287 0.358285 Li\n0.999999 0.858285 0.858287 Li\n0.000000 0.084922 0.584922 Fe\n0.499999 0.415073 0.915073 Fe\n0.000000 0.584912 0.084912 Fe\n0.500000 0.915083 0.415083 Fe\n0.499995 0.999993 0.000004 Si\n0.500005 0.500004 0.499993 Si\n0.165818 0.415820 0.084175 O\n0.165818 0.915827 0.584181 O\n0.834182 0.584175 0.915820 O\n0.834182 0.084181 0.415827 O\n0.219741 0.831081 0.013598 O\n0.219740 0.331088 0.513597 O\n0.597711 0.486394 0.668914 O\n0.597702 0.986393 0.168920 O\n0.402290 0.168914 0.986394 O\n0.402298 0.668920 0.486394 O\n0.780259 0.513597 0.331081 O\n0.780260 0.013597 0.831088 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.641780385893339,
"density_atomic": 0.07009740557223477,
"volume": 313.84899084930026,
"volume_molar": 8.591103637629265,
"formula_full": "Li4 Fe4 Si2 O12",
"formula_reduced": "Li2Fe2SiO6",
"formula_anonymous": "AB2C2D6",
"energy": -162.08796336,
"energy_per_atom": -7.367634698181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.81996336,
"band_gap": 2.1580000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.924000Z",
"spacegroup": 21
}
]
}