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{
"id": "mp-1177593",
"created_at": "2022-09-04T14:42:15.195018Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.091627 0.000000 0.000000\n0.000000 10.459433 0.000000\n0.000000 0.008759 14.292422\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750261 0.998366 0.667085 Li\n0.249871 0.999170 0.999940 Li\n0.750129 0.999170 0.999940 Li\n0.250289 0.999244 0.333274 Li\n0.749711 0.999244 0.333274 Li\n0.249739 0.998366 0.667085 Li\n0.249944 0.501203 0.500590 Li\n0.750056 0.501203 0.500590 Li\n0.250231 0.501227 0.166852 Li\n0.749769 0.501227 0.166852 Li\n0.249212 0.500906 0.833080 Li\n0.750788 0.500906 0.833080 Li\n0.000000 0.218697 0.159782 Mn\n0.000000 0.218908 0.493232 Mn\n0.500000 0.281267 0.659908 Mn\n0.500000 0.280558 0.992560 Mn\n0.000000 0.218526 0.825398 Fe\n0.500000 0.281100 0.325790 Fe\n0.000000 0.719817 0.007975 Fe\n0.000000 0.719561 0.341818 Fe\n0.000000 0.722650 0.674341 Co\n0.500000 0.778153 0.840112 Co\n0.500000 0.780687 0.506540 Co\n0.500000 0.781703 0.173185 Co\n0.500000 0.091220 0.806490 P\n0.500000 0.091740 0.139372 P\n0.500000 0.091946 0.471479 P\n0.000000 0.407949 0.306390 P\n0.000000 0.408670 0.639435 P\n0.000000 0.407175 0.971003 P\n0.500000 0.595195 0.360679 P\n0.500000 0.596300 0.027562 P\n0.500000 0.596743 0.694181 P\n0.000000 0.904867 0.860256 P\n0.000000 0.903627 0.194296 P\n0.000000 0.903169 0.527961 P\n0.000000 0.040563 0.236986 O\n0.000000 0.040122 0.570255 O\n0.000000 0.042621 0.901869 O\n0.500000 0.095259 0.578929 O\n0.500000 0.094119 0.913816 O\n0.500000 0.096151 0.246880 O\n0.298297 0.162023 0.094362 O\n0.701703 0.162023 0.094362 O\n0.298700 0.162620 0.426373 O\n0.701300 0.162620 0.426373 O\n0.297191 0.163110 0.762678 O\n0.702809 0.163110 0.762678 O\n0.798429 0.338110 0.594411 O\n0.201571 0.338110 0.594411 O\n0.796822 0.336568 0.262686 O\n0.203178 0.336568 0.262686 O\n0.798362 0.336480 0.926263 O\n0.201638 0.336480 0.926263 O\n0.000000 0.405954 0.413556 O\n0.000000 0.404313 0.078624 O\n0.000000 0.403680 0.747075 O\n0.500000 0.457651 0.402158 O\n0.500000 0.459033 0.069367 O\n0.500000 0.459546 0.736558 O\n0.000000 0.544591 0.263756 O\n0.000000 0.544990 0.930559 O\n0.000000 0.546743 0.599313 O\n0.500000 0.598183 0.253204 O\n0.500000 0.598443 0.919905 O\n0.500000 0.598171 0.586590 O\n0.297872 0.667196 0.072132 O\n0.297969 0.666246 0.405692 O\n0.296677 0.667621 0.738358 O\n0.703323 0.667621 0.738358 O\n0.702128 0.667196 0.072132 O\n0.702031 0.666246 0.405692 O\n0.795902 0.834728 0.904256 O\n0.204098 0.834728 0.904256 O\n0.795934 0.832942 0.238174 O\n0.796532 0.831701 0.571929 O\n0.204066 0.832942 0.238174 O\n0.203468 0.831701 0.571929 O\n0.000000 0.902160 0.752579 O\n0.000000 0.903315 0.420372 O\n0.000000 0.903829 0.086671 O\n0.500000 0.954332 0.764562 O\n0.500000 0.953714 0.098898 O\n0.500000 0.953370 0.431509 O\n",
"nsites": 84,
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"elements": [
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"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.467925048624598,
"density_atomic": 0.09224270074797024,
"volume": 910.6411598843866,
"volume_molar": 6.528582436516003,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.8433207100001,
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"band_gap": 2.4137000000000004,
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"updated_at": "2021-11-28T01:35:41.930000Z",
"spacegroup": 6
},
{
"id": "mp-1020595",
"created_at": "2022-09-04T14:42:16.483656Z",
"structure_string": "Rb8 P1 O3\n1.0\n7.223981 0.000000 0.000000\n0.000000 7.223981 0.000000\n0.000000 0.000000 7.223981\nRb P O\n8 1 3\ndirect\n0.262227 0.262227 0.262227 Rb\n0.737773 0.737773 0.262227 Rb\n0.737773 0.262227 0.737773 Rb\n0.262227 0.737773 0.737773 Rb\n0.262227 0.262227 0.737773 Rb\n0.737773 0.737773 0.737773 Rb\n0.737773 0.262227 0.262227 Rb\n0.262227 0.737773 0.262227 Rb\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-P-Rb",
"density": 3.359550986460654,
"density_atomic": 0.03183108636077508,
"volume": 376.98996081979163,
"volume_molar": 18.919055076363918,
"formula_full": "Rb8 P1 O3",
"formula_reduced": "Rb8PO3",
"formula_anonymous": "AB3C8",
"energy": -37.55683781,
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},
{
"id": "mp-1186168",
"created_at": "2022-09-04T14:42:15.339341Z",
"structure_string": "Na1 Gd1 Tl2\n1.0\n0.000000 3.862131 3.862131\n3.862131 0.000000 3.862131\n3.862131 3.862131 0.000000\nNa Gd Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"elements": [
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"density": 8.48903044606103,
"density_atomic": 0.03471754394932157,
"volume": 115.21552347824321,
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"formula_full": "Na1 Gd1 Tl2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:39.305000Z",
"spacegroup": 225
},
{
"id": "mp-567830",
"created_at": "2022-09-04T14:42:16.532679Z",
"structure_string": "Sm1 Cr2 Si2\n1.0\n-1.949634 1.949634 5.380472\n1.949634 -1.949634 5.380472\n1.949634 1.949634 -5.380472\nSm Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.381681 0.381681 0.000000 Si\n0.618319 0.618319 0.000000 Si\n",
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"chemical_system": "Cr-Si-Sm",
"density": 6.303134921729652,
"density_atomic": 0.061120015736417024,
"volume": 81.80626166005483,
"volume_molar": 9.85297645532483,
"formula_full": "Sm1 Cr2 Si2",
"formula_reduced": "Sm(CrSi)2",
"formula_anonymous": "AB2C2",
"energy": -36.69416288,
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"spacegroup": 139
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{
"id": "mp-1101100",
"created_at": "2022-09-04T14:42:15.609054Z",
"structure_string": "Ti3 S4\n1.0\n12.577097 0.000000 0.000000\n-6.288549 10.892086 0.000000\n0.000000 0.000000 6.460158\nTi S\n3 4\ndirect\n0.333333 0.666667 0.724841 Ti\n0.666667 0.333333 0.525682 Ti\n0.666667 0.333333 0.225700 Ti\n0.000000 0.000000 0.727123 S\n0.000000 0.000000 0.021638 S\n0.333333 0.666667 0.399341 S\n0.666667 0.333333 0.875676 S\n",
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"density": 0.5101071318475348,
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"volume": 884.9823556669497,
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"formula_full": "Ti3 S4",
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{
"id": "mp-1221948",
"created_at": "2022-09-04T14:42:16.538668Z",
"structure_string": "Mn1 Ga1 Ir2\n1.0\n3.064730 0.000000 0.000000\n0.000000 3.064730 0.000000\n0.000000 0.000000 6.076534\nMn Ga Ir\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.248055 Ir\n0.500000 0.500000 0.751945 Ir\n",
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"density": 14.811791708727045,
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"volume": 57.07427078770593,
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"formula_full": "Mn1 Ga1 Ir2",
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"formula_anonymous": "ABC2",
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{
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"structure_string": "Tc1 Sn1 Se1\n1.0\n0.000000 3.264632 3.264632\n3.264632 0.000000 3.264632\n3.264632 3.264632 0.000000\nTc Sn Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Se\n",
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"volume": 69.5877341260565,
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"formula_full": "Tc1 Sn1 Se1",
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{
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"structure_string": "Ba4 V8 Cu4 O28\n1.0\n5.586644 0.000000 0.000000\n0.000000 7.597454 0.000000\n0.000000 0.000000 15.353488\nBa V Cu O\n4 8 4 28\ndirect\n0.250000 0.883678 0.299797 Ba\n0.750000 0.116322 0.700203 Ba\n0.750000 0.383678 0.200203 Ba\n0.250000 0.616322 0.799797 Ba\n0.250000 0.886469 0.590761 V\n0.750000 0.113531 0.409239 V\n0.750000 0.386469 0.909239 V\n0.250000 0.613531 0.090761 V\n0.250000 0.142959 0.106749 V\n0.750000 0.857041 0.893251 V\n0.750000 0.642959 0.393251 V\n0.250000 0.357041 0.606749 V\n0.250000 0.385624 0.368014 Cu\n0.750000 0.614376 0.631986 Cu\n0.750000 0.885624 0.131986 Cu\n0.250000 0.114376 0.868014 Cu\n0.250000 0.417587 0.503656 O\n0.750000 0.582413 0.496344 O\n0.750000 0.917587 0.996344 O\n0.250000 0.082413 0.003656 O\n0.250000 0.118603 0.627382 O\n0.750000 0.881397 0.372618 O\n0.750000 0.618603 0.872618 O\n0.250000 0.381397 0.127382 O\n0.250000 0.862752 0.482673 O\n0.750000 0.137248 0.517327 O\n0.750000 0.362752 0.017327 O\n0.250000 0.637248 0.982673 O\n0.501529 0.797188 0.642297 O\n0.001529 0.202812 0.357703 O\n0.498471 0.297188 0.857703 O\n0.998471 0.702812 0.142297 O\n0.498471 0.202812 0.357703 O\n0.998471 0.797188 0.642297 O\n0.501529 0.702812 0.142297 O\n0.001529 0.297188 0.857703 O\n0.498311 0.561832 0.337034 O\n0.998311 0.438168 0.662966 O\n0.501689 0.061832 0.162966 O\n0.001689 0.938168 0.837034 O\n0.501689 0.438168 0.662966 O\n0.001689 0.561832 0.337034 O\n0.498311 0.938168 0.837034 O\n0.998311 0.061832 0.162966 O\n",
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"formula_full": "Ba4 V8 Cu4 O28",
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"energy": -339.32112541000004,
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{
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}