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{
"id": "mp-1002104",
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"structure_string": "La2 Pt2\n1.0\n1.995043 -5.561854 0.000000\n1.995043 5.561854 0.000000\n0.000000 0.000000 4.599234\nLa Pt\n2 2\ndirect\n0.863866 0.136134 0.750000 La\n0.136134 0.863866 0.250000 La\n0.591416 0.408584 0.750000 Pt\n0.408584 0.591416 0.250000 Pt\n",
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{
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{
"id": "mp-505554",
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"structure_string": "Sc4 Fe8 Si8\n1.0\n4.984111 0.000000 0.000000\n0.000000 7.063213 0.000000\n0.000000 0.000000 7.447272\nSc Fe Si\n4 8 8\ndirect\n0.750000 0.905779 0.248297 Sc\n0.250000 0.094221 0.751703 Sc\n0.750000 0.405779 0.751703 Sc\n0.250000 0.594221 0.248297 Sc\n0.750000 0.511266 0.115948 Fe\n0.250000 0.488734 0.884052 Fe\n0.750000 0.011267 0.884052 Fe\n0.250000 0.988734 0.115948 Fe\n0.000000 0.750000 0.617115 Fe\n0.500000 0.250000 0.382885 Fe\n0.000000 0.250000 0.382885 Fe\n0.500000 0.750000 0.617115 Fe\n0.750000 0.549852 0.417066 Si\n0.250000 0.450148 0.582934 Si\n0.750000 0.049852 0.582934 Si\n0.250000 0.950148 0.417066 Si\n0.000000 0.750000 0.950516 Si\n0.500000 0.250000 0.049484 Si\n0.000000 0.250000 0.049484 Si\n0.500000 0.750000 0.950516 Si\n",
"nsites": 20,
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"elements": [
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"density": 5.391728323379434,
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"volume": 262.172554115394,
"volume_molar": 7.894200121458101,
"formula_full": "Sc4 Fe8 Si8",
"formula_reduced": "Sc(FeSi)2",
"formula_anonymous": "AB2C2",
"energy": -149.02253163999998,
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"spacegroup": 57
},
{
"id": "mp-556872",
"created_at": "2022-09-04T14:45:26.671395Z",
"structure_string": "Rb4 C4 O8\n1.0\n3.692466 0.000000 0.000000\n0.000000 6.403924 0.000000\n0.000000 0.000000 11.484151\nRb C O\n4 4 8\ndirect\n0.500000 0.094489 0.151896 Rb\n0.500000 0.405511 0.651896 Rb\n0.500000 0.905511 0.848104 Rb\n0.500000 0.594489 0.348104 Rb\n0.000000 0.067239 0.441564 C\n0.000000 0.567239 0.058436 C\n0.000000 0.932761 0.558436 C\n0.000000 0.432761 0.941564 C\n0.000000 0.466428 0.153895 O\n0.000000 0.264380 0.452332 O\n0.000000 0.235620 0.952332 O\n0.000000 0.966428 0.346105 O\n0.000000 0.033572 0.653895 O\n0.000000 0.533572 0.846105 O\n0.000000 0.735620 0.547668 O\n0.000000 0.764380 0.047668 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "C-O-Rb",
"density": 3.1669496210978467,
"density_atomic": 0.05891941337877979,
"volume": 271.5573540615478,
"volume_molar": 10.220978816073742,
"formula_full": "Rb4 C4 O8",
"formula_reduced": "RbCO2",
"formula_anonymous": "ABC2",
"energy": -110.65572949,
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"updated_at": "2021-11-28T01:36:58.006000Z",
"spacegroup": 55
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{
"id": "mp-9126",
"created_at": "2022-09-04T14:45:26.720588Z",
"structure_string": "Sr1 Sb2 O6\n1.0\n2.676757 -4.636279 0.000000\n2.676757 4.636279 0.000000\n0.000000 0.000000 5.463474\nSr Sb O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n0.377194 0.377194 0.706086 O\n0.622806 0.000000 0.706086 O\n0.000000 0.622806 0.706086 O\n0.377194 0.000000 0.293914 O\n0.000000 0.377194 0.293914 O\n0.622806 0.622806 0.293914 O\n",
"nsites": 9,
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"density": 5.230440839088431,
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"volume": 135.60552557372927,
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"formula_full": "Sr1 Sb2 O6",
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"formula_anonymous": "AB2C6",
"energy": -61.11460714,
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"spacegroup": 162
},
{
"id": "mp-9845",
"created_at": "2022-09-04T14:45:32.667823Z",
"structure_string": "Rb2 Ca2 As2\n1.0\n5.176410 0.000000 0.000000\n0.000000 5.176410 0.000000\n0.000000 0.000000 8.015464\nRb Ca As\n2 2 2\ndirect\n0.000000 0.500000 0.372972 Rb\n0.500000 0.000000 0.627028 Rb\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.185108 As\n0.000000 0.500000 0.814892 As\n",
"nsites": 6,
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"formula_full": "Rb2 Ca2 As2",
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{
"id": "mp-34376",
"created_at": "2022-09-04T14:45:26.608469Z",
"structure_string": "Tb4 Cd2 S8\n1.0\n-4.167952 4.167952 4.318237\n4.167952 -4.167952 4.318237\n4.167952 4.167952 -4.318237\nTb Cd S\n4 2 8\ndirect\n0.734571 0.125000 0.109571 Tb\n0.375000 0.265429 0.390429 Tb\n0.015429 0.625000 0.890429 Tb\n0.875000 0.984571 0.609571 Tb\n0.500000 0.500000 0.000000 Cd\n0.250000 0.750000 0.500000 Cd\n0.250044 0.989179 0.874290 S\n0.499956 0.874246 0.239134 S\n0.010821 0.885112 0.260866 S\n0.624246 0.749956 0.739134 S\n0.125754 0.364888 0.625710 S\n0.635112 0.260821 0.760866 S\n0.114888 0.375754 0.125710 S\n0.739179 0.500044 0.374290 S\n",
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"elements": [
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"density": 6.1816905546165355,
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"volume": 300.0626104460115,
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"formula_full": "Tb4 Cd2 S8",
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"spacegroup": 122
},
{
"id": "mp-1103212",
"created_at": "2022-09-04T14:45:26.651154Z",
"structure_string": "Ta4 Rh8\n1.0\n4.149817 0.000000 0.000000\n0.000000 5.478409 0.000000\n0.000000 0.000000 8.177738\nTa Rh\n4 8\ndirect\n0.250000 0.327711 0.894859 Ta\n0.250000 0.827711 0.605141 Ta\n0.750000 0.672289 0.105141 Ta\n0.750000 0.172289 0.394859 Ta\n0.250000 0.345085 0.568970 Rh\n0.250000 0.845085 0.931030 Rh\n0.750000 0.654915 0.431030 Rh\n0.750000 0.154915 0.068970 Rh\n0.250000 0.428385 0.223803 Rh\n0.250000 0.928385 0.276197 Rh\n0.750000 0.571615 0.776197 Rh\n0.750000 0.071615 0.723803 Rh\n",
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"elements": [
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"formula_full": "Ta4 Rh8",
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{
"id": "mp-735578",
"created_at": "2022-09-04T14:45:26.662188Z",
"structure_string": "Sr4 Mo4 As4 H12 O32\n1.0\n5.203103 7.817218 0.000000\n-5.203103 7.817218 0.000000\n0.000000 5.074804 8.520175\nSr Mo As H O\n4 4 4 12 32\ndirect\n0.639791 0.180425 0.125260 Sr\n0.819575 0.360209 0.374740 Sr\n0.360209 0.819575 0.874740 Sr\n0.180425 0.639791 0.625260 Sr\n0.060095 0.244068 0.728050 Mo\n0.755932 0.939905 0.771950 Mo\n0.939905 0.755932 0.271950 Mo\n0.244068 0.060095 0.228050 Mo\n0.229521 0.394416 0.322820 As\n0.605584 0.770479 0.177180 As\n0.770479 0.605584 0.677180 As\n0.394416 0.229521 0.822820 As\n0.368040 0.599418 0.178983 H\n0.400582 0.631960 0.321017 H\n0.631960 0.400582 0.821017 H\n0.599418 0.368040 0.678983 H\n0.749508 0.521522 0.035747 H\n0.478478 0.250492 0.464253 H\n0.250492 0.478478 0.964253 H\n0.521522 0.749508 0.535747 H\n0.888247 0.361361 0.027478 H\n0.638639 0.111753 0.472522 H\n0.111753 0.638639 0.972522 H\n0.361361 0.888247 0.527478 H\n0.243669 0.387429 0.491619 O\n0.612571 0.756331 0.008381 O\n0.756331 0.612571 0.508381 O\n0.387429 0.243669 0.991619 O\n0.051703 0.491514 0.280113 O\n0.508486 0.948297 0.219887 O\n0.948297 0.508486 0.719887 O\n0.491514 0.051703 0.780113 O\n0.320726 0.209431 0.292398 O\n0.790569 0.679274 0.207602 O\n0.679274 0.790569 0.707602 O\n0.209431 0.320726 0.792398 O\n0.378303 0.500652 0.162349 O\n0.499348 0.621697 0.337651 O\n0.621697 0.499348 0.837651 O\n0.500652 0.378303 0.662349 O\n0.946100 0.279728 0.607374 O\n0.720272 0.053900 0.892626 O\n0.053900 0.720272 0.392626 O\n0.279728 0.946100 0.107374 O\n0.208233 0.060291 0.713495 O\n0.939709 0.791767 0.786505 O\n0.791767 0.939709 0.286505 O\n0.060291 0.208233 0.213495 O\n0.925981 0.192216 0.921234 O\n0.807784 0.074019 0.578766 O\n0.074019 0.807784 0.078766 O\n0.192216 0.925981 0.421234 O\n0.785989 0.408065 0.097414 O\n0.591935 0.214011 0.402586 O\n0.214011 0.591935 0.902586 O\n0.408065 0.785989 0.597414 O\n",
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"volume": 693.0956247104658,
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"formula_full": "Sr4 Mo4 As4 H12 O32",
"formula_reduced": "SrMoAsH3O8",
"formula_anonymous": "ABCD3E8",
"energy": -374.37547025,
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"spacegroup": 15
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{
"id": "mp-1220596",
"created_at": "2022-09-04T14:45:26.663034Z",
"structure_string": "Nb4 Ag1 S8\n1.0\n-1.691261 -2.929351 0.000000\n3.382523 0.000000 -0.000000\n1.691261 -0.976451 27.196096\nNb Ag S\n4 1 8\ndirect\n0.536014 0.072027 0.391959 Nb\n0.036138 0.072276 0.891586 Nb\n0.962145 0.924290 0.113565 Nb\n0.463447 0.926893 0.609660 Nb\n0.579321 0.158642 0.262036 Ag\n0.609512 0.219024 0.171464 S\n0.110872 0.221744 0.667384 S\n0.888949 0.777897 0.333154 S\n0.388726 0.777453 0.833821 S\n0.647588 0.295175 0.057237 S\n0.149231 0.298461 0.552308 S\n0.850689 0.701378 0.447933 S\n0.350370 0.700739 0.948892 S\n",
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"elements": [
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],
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"density": 4.535407051477609,
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"volume": 269.47515884278005,
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"formula_full": "Nb4 Ag1 S8",
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{
"id": "mp-1174880",
"created_at": "2022-09-04T14:45:26.705031Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.025143 0.000000 0.000000\n-1.256503 4.969887 0.000000\n-1.056502 -1.773135 14.642262\nLi Mn Co O\n7 2 3 12\ndirect\n0.006491 0.246623 0.752629 Li\n0.666353 0.409379 0.915701 Li\n0.333647 0.590621 0.084299 Li\n0.993509 0.753377 0.247371 Li\n0.664412 0.913195 0.418492 Li\n0.335588 0.086805 0.581508 Li\n0.000000 0.000000 0.000000 Li\n0.663797 0.668654 0.669424 Mn\n0.336203 0.331346 0.330576 Mn\n0.349800 0.839198 0.841854 Co\n0.650200 0.160802 0.158146 Co\n0.000000 0.500000 0.500000 Co\n0.355201 0.940338 0.717976 O\n0.016912 0.095703 0.872521 O\n0.674130 0.290323 0.053985 O\n0.347231 0.437941 0.209266 O\n0.035008 0.613525 0.378711 O\n0.640848 0.773082 0.545774 O\n0.652769 0.562059 0.790734 O\n0.325870 0.709677 0.946015 O\n0.983088 0.904297 0.127479 O\n0.644799 0.059662 0.282024 O\n0.359152 0.226918 0.454226 O\n0.964992 0.386475 0.621289 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9771282778036627,
"density_atomic": 0.109021121426361,
"volume": 220.14082854771357,
"volume_molar": 5.523829402238991,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.38706317,
"energy_per_atom": -6.516127632083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.89306317,
"band_gap": 0.0723000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.732000Z",
"spacegroup": 2
},
{
"id": "mp-1207145",
"created_at": "2022-09-04T14:45:26.710174Z",
"structure_string": "Sm2 P2 Os4 C2\n1.0\n1.950195 -5.541643 0.000000\n1.950195 5.541643 0.000000\n0.000000 0.000000 7.100071\nSm P Os C\n2 2 4 2\ndirect\n0.545232 0.454768 0.250000 Sm\n0.454768 0.545232 0.750000 Sm\n0.268753 0.731247 0.250000 P\n0.731247 0.268753 0.750000 P\n0.833152 0.166848 0.053120 Os\n0.166848 0.833152 0.946880 Os\n0.166848 0.833152 0.553120 Os\n0.833152 0.166848 0.446880 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sm",
"P",
"Os",
"C"
],
"chemical_system": "C-Os-P-Sm",
"density": 12.4174878501391,
"density_atomic": 0.06516144845260001,
"volume": 153.46497411386179,
"volume_molar": 9.24187675843432,
"formula_full": "Sm2 P2 Os4 C2",
"formula_reduced": "SmPOs2C",
"formula_anonymous": "ABCD2",
"energy": -88.39472881999998,
"energy_per_atom": -8.839472881999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.39472881999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.296000Z",
"spacegroup": 63
}
]
}