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{
"id": "mp-1211173",
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"structure_string": "Na3 Ce4 Ti2 Si2 O24\n1.0\n4.915960 0.002799 0.911588\n2.284562 6.979240 1.505675\n0.283368 0.101513 13.882645\nNa Ce Ti Si O\n3 4 2 2 24\ndirect\n0.089431 0.047376 0.640891 Na\n0.713327 0.192804 0.225726 Na\n0.350639 0.308853 0.815576 Na\n0.426724 0.420345 0.456715 Ce\n0.765044 0.850070 0.475539 Ce\n0.015388 0.956205 0.999638 Ce\n0.690088 0.584373 0.015954 Ce\n0.003812 0.600236 0.233579 Ti\n0.397755 0.819023 0.230748 Ti\n0.234482 0.253561 0.076382 Si\n0.184938 0.163746 0.374452 Si\n0.354344 0.334074 0.641336 O\n0.559860 0.261915 0.063045 O\n0.121530 0.684224 0.968076 O\n0.877621 0.644512 0.777564 O\n0.314970 0.749672 0.504018 O\n0.766962 0.804608 0.145734 O\n0.385794 0.734881 0.594822 O\n0.992918 0.415756 0.141836 O\n0.815204 0.126645 0.847377 O\n0.060918 0.769385 0.308799 O\n0.853100 0.164923 0.389891 O\n0.642149 0.598283 0.312575 O\n0.526985 0.868792 0.966627 O\n0.988832 0.537685 0.491584 O\n0.411253 0.993777 0.314483 O\n0.632608 0.317548 0.613087 O\n0.344432 0.650470 0.148246 O\n0.309473 0.136521 0.479516 O\n0.241298 0.366337 0.314025 O\n0.758742 0.922754 0.601230 O\n0.187433 0.045504 0.135882 O\n0.682657 0.568509 0.806663 O\n0.095300 0.061797 0.814238 O\n0.098989 0.288837 0.972147 O\n",
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{
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"structure_string": "Sr1 Nd1 V4 O12\n1.0\n0.000000 3.782098 3.783220\n0.000000 -3.782098 3.783220\n7.563544 0.000000 0.000000\nSr Nd V O\n1 1 4 12\ndirect\n0.996543 0.996543 0.500000 Sr\n0.505574 0.505574 0.000000 Nd\n0.500055 0.000195 0.748504 V\n0.500055 0.000195 0.251496 V\n0.000195 0.500055 0.251496 V\n0.000195 0.500055 0.748504 V\n0.761234 0.238363 0.754902 O\n0.238363 0.761234 0.754902 O\n0.238363 0.761234 0.245098 O\n0.761234 0.238363 0.245098 O\n0.732039 0.732039 0.738125 O\n0.269125 0.269125 0.770451 O\n0.269125 0.269125 0.229549 O\n0.732039 0.732039 0.261875 O\n0.514833 0.978846 0.000000 O\n0.485960 0.015822 0.500000 O\n0.978846 0.514833 0.000000 O\n0.015822 0.485960 0.500000 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "Sr1 Nd1 V4 O12",
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{
"id": "mp-985578",
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{
"id": "mp-975207",
"created_at": "2022-09-04T14:41:33.985153Z",
"structure_string": "Rb1 Sm1 O3\n1.0\n4.576909 0.000000 0.000000\n0.000000 4.576909 0.000000\n0.000000 0.000000 4.576909\nRb Sm O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Rb1 Sm1 O3",
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},
{
"id": "mp-1096119",
"created_at": "2022-09-04T14:41:34.031101Z",
"structure_string": "Al2 Cr1 Fe1\n1.0\n-5.017187 5.022267 7.203889\n5.017187 -5.022267 7.203889\n5.017187 5.022267 -7.203889\nAl Cr Fe\n2 1 1\ndirect\n0.261479 0.000000 0.261479 Al\n0.738521 0.000000 0.738521 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Fe\n",
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"density": 0.37004261149917667,
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"volume": 726.084372529802,
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"formula_full": "Al2 Cr1 Fe1",
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"updated_at": "2021-11-28T01:35:22.272000Z",
"spacegroup": 71
},
{
"id": "mp-997498",
"created_at": "2022-09-04T14:41:29.846449Z",
"structure_string": "Ce4 Gd1 O9\n1.0\n0.001144 -2.696469 -2.698106\n-2.763225 5.586699 -8.286966\n5.534653 0.000246 -0.002578\nCe Gd O\n4 1 9\ndirect\n0.610102 0.787119 0.406487 Ce\n0.803798 0.396816 0.204532 Ce\n0.199489 0.601901 0.805784 Ce\n0.398973 0.212925 0.618896 Ce\n0.005117 0.000234 0.951898 Gd\n0.698314 0.607140 0.059552 O\n0.085508 0.834050 0.176016 O\n0.107159 0.790541 0.648000 O\n0.703825 0.595075 0.552415 O\n0.303687 0.393368 0.456670 O\n0.921694 0.169491 0.338369 O\n0.901048 0.209263 0.853222 O\n0.505035 0.000295 0.733776 O\n0.301863 0.403932 0.960823 O\n",
"nsites": 14,
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],
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"density": 6.908475791816371,
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"volume": 207.12250248024412,
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"formula_full": "Ce4 Gd1 O9",
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{
"id": "mp-559473",
"created_at": "2022-09-04T14:41:34.390240Z",
"structure_string": "Co2 F6\n1.0\n4.593502 -2.605466 0.000000\n4.593502 2.605466 0.000000\n3.115663 0.000000 4.263960\nCo F\n2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.750000 0.144410 0.355590 F\n0.355590 0.750000 0.144410 F\n0.144410 0.355590 0.750000 F\n0.250000 0.855590 0.644410 F\n0.644410 0.250000 0.855590 F\n0.855590 0.644410 0.250000 F\n",
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"density": 3.7722156686984007,
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"volume": 102.06396541125353,
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"formula_full": "Co2 F6",
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"spacegroup": 167
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{
"id": "mp-801465",
"created_at": "2022-09-04T14:41:33.746064Z",
"structure_string": "Li5 Ni3 O5 F3\n1.0\n5.599384 0.000000 0.000000\n-0.036088 5.756131 0.000000\n-2.750934 -2.887854 4.459830\nLi Ni O F\n5 3 5 3\ndirect\n0.501069 0.498665 0.501651 Li\n0.996552 0.002732 0.003114 Li\n0.997800 0.473517 0.012233 Li\n0.990318 0.530346 0.479853 Li\n0.508640 0.488284 0.004048 Li\n0.506503 0.004222 0.001405 Ni\n0.519184 0.950421 0.534418 Ni\n0.000149 0.001896 0.499033 Ni\n0.747959 0.260407 0.993904 O\n0.261940 0.722576 0.536413 O\n0.758632 0.782177 0.502887 O\n0.243027 0.218680 0.496950 O\n0.734892 0.281951 0.459507 O\n0.278591 0.156596 0.066697 F\n0.722826 0.839725 0.936461 F\n0.231917 0.787805 0.971426 F\n",
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"formula_full": "Li5 Ni3 O5 F3",
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{
"id": "mp-1100604",
"created_at": "2022-09-04T14:41:33.787665Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.895166 0.000000 0.000000\n0.000000 10.272594 0.000000\n0.000000 3.606324 9.680278\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.008462 0.735833 Li\n0.500000 0.996305 0.260987 Li\n0.000000 0.740277 0.748203 Li\n0.000000 0.741612 0.259926 Li\n0.500000 0.503425 0.738631 Li\n0.500000 0.494794 0.258837 Li\n0.000000 0.253622 0.730165 Li\n0.000000 0.264946 0.264072 Li\n0.500000 0.248323 0.503096 Li\n0.000000 0.000540 0.999812 Mn\n0.000000 0.006277 0.503251 Mn\n0.500000 0.748312 0.999381 Co\n0.500000 0.744524 0.499547 Co\n0.000000 0.498899 0.000078 Co\n0.000000 0.483498 0.493303 Co\n0.500000 0.252040 0.000838 Co\n0.500000 0.106195 0.886347 O\n0.500000 0.111306 0.387389 O\n0.000000 0.869206 0.899149 O\n0.000000 0.876995 0.389696 O\n0.500000 0.617523 0.883087 O\n0.500000 0.625561 0.383532 O\n0.000000 0.364612 0.892341 O\n0.000000 0.384754 0.378404 O\n0.500000 0.885908 0.612014 O\n0.500000 0.892983 0.113894 O\n0.000000 0.635610 0.613735 O\n0.000000 0.638164 0.107752 O\n0.500000 0.383958 0.619865 O\n0.500000 0.382940 0.118370 O\n0.000000 0.111434 0.616012 O\n0.000000 0.126995 0.102451 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1176463",
"created_at": "2022-09-04T14:41:34.796612Z",
"structure_string": "Mn6 Nb2 O16\n1.0\n5.081228 2.993883 0.000000\n-5.081228 2.993883 0.000000\n0.000000 0.277491 9.388721\nMn Nb O\n6 2 16\ndirect\n0.331053 0.164226 0.212018 Mn\n0.830185 0.662300 0.213203 Mn\n0.825296 0.164670 0.214986 Mn\n0.164670 0.825296 0.714986 Mn\n0.164226 0.331053 0.712018 Mn\n0.662300 0.830185 0.713203 Mn\n0.664252 0.338599 0.497698 Nb\n0.338599 0.664252 0.997698 Nb\n0.332250 0.158614 0.595295 O\n0.544782 0.503736 0.342482 O\n0.666776 0.337470 0.112126 O\n0.995068 0.992379 0.307860 O\n0.992379 0.995068 0.807860 O\n0.839082 0.665632 0.604556 O\n0.531277 0.044471 0.337842 O\n0.960447 0.475351 0.327341 O\n0.154811 0.817075 0.092450 O\n0.817075 0.154811 0.592450 O\n0.044471 0.531277 0.837842 O\n0.475351 0.960447 0.827341 O\n0.337470 0.666776 0.612126 O\n0.158614 0.332250 0.095295 O\n0.503736 0.544782 0.842482 O\n0.665632 0.839082 0.104556 O\n",
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{
"id": "mp-557850",
"created_at": "2022-09-04T14:41:29.848722Z",
"structure_string": "Sr4 Fe4 P4 O16 F8\n1.0\n12.441684 0.000000 0.000000\n0.000000 5.266424 0.000000\n0.000000 3.626725 6.949252\nSr Fe P O F\n4 4 4 16 8\ndirect\n0.793772 0.854510 0.687529 Sr\n0.206228 0.145490 0.312471 Sr\n0.293772 0.145490 0.812471 Sr\n0.706228 0.854510 0.187529 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.614773 0.370439 0.695246 P\n0.114773 0.629561 0.804754 P\n0.385227 0.629561 0.304754 P\n0.885227 0.370439 0.195246 P\n0.877241 0.704168 0.057773 O\n0.718361 0.262702 0.811357 O\n0.281639 0.737298 0.188643 O\n0.622759 0.704168 0.557773 O\n0.399356 0.776075 0.435331 O\n0.515091 0.318034 0.828217 O\n0.015091 0.681966 0.671783 O\n0.100644 0.776075 0.935331 O\n0.781639 0.262702 0.311357 O\n0.122759 0.295832 0.942227 O\n0.984909 0.318034 0.328217 O\n0.600644 0.223925 0.564669 O\n0.484909 0.681966 0.171783 O\n0.377241 0.295832 0.442227 O\n0.218361 0.737298 0.688643 O\n0.899356 0.223925 0.064669 O\n0.855265 0.669045 0.449175 F\n0.355265 0.330955 0.050825 F\n0.440635 0.839973 0.771762 F\n0.644735 0.669045 0.949175 F\n0.144735 0.330955 0.550825 F\n0.059365 0.839973 0.271762 F\n0.940635 0.160027 0.728238 F\n0.559365 0.160027 0.228238 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-O-P-Sr",
"density": 4.032424006834361,
"density_atomic": 0.07906230142314762,
"volume": 455.3371120241642,
"volume_molar": 7.6169560607261255,
"formula_full": "Sr4 Fe4 P4 O16 F8",
"formula_reduced": "SrFeP(O2F)2",
"formula_anonymous": "ABCD2E4",
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"energy_per_atom": -7.311123105555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.4884318,
"band_gap": 1.9095,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0071057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.486000Z",
"spacegroup": 14
},
{
"id": "mp-756082",
"created_at": "2022-09-04T14:41:29.870261Z",
"structure_string": "Al4 V4 O12\n1.0\n5.057769 0.000024 0.000003\n0.000025 5.233691 -0.000022\n0.000004 -0.000030 6.978992\nAl V O\n4 4 12\ndirect\n0.999999 0.500000 0.000000 Al\n0.999998 0.500001 0.500000 Al\n0.500002 0.000000 0.999999 Al\n0.500001 0.999998 0.500001 Al\n0.991610 0.941938 0.750006 V\n0.508398 0.441942 0.749994 V\n0.491598 0.558056 0.250000 V\n0.008394 0.058062 0.250001 V\n0.111932 0.436813 0.250002 O\n0.168339 0.174497 0.553897 O\n0.168340 0.174496 0.946100 O\n0.331660 0.674495 0.946099 O\n0.331657 0.674498 0.553898 O\n0.388063 0.936809 0.250003 O\n0.611942 0.063187 0.749996 O\n0.668338 0.325503 0.446103 O\n0.668338 0.325506 0.053899 O\n0.831665 0.825507 0.053900 O\n0.831662 0.825504 0.446104 O\n0.888063 0.563189 0.749998 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 4.527394166218192,
"density_atomic": 0.10826054944154138,
"volume": 184.73950209166097,
"volume_molar": 5.562636427641484,
"formula_full": "Al4 V4 O12",
"formula_reduced": "AlVO3",
"formula_anonymous": "ABC3",
"energy": -168.57558507,
"energy_per_atom": -8.4287792535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.53158507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9961203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.685000Z",
"spacegroup": 62
}
]
}