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{
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{
"id": "mp-756514",
"created_at": "2022-09-04T14:42:46.623433Z",
"structure_string": "Li16 Y12 Cr4 O32\n1.0\n5.878361 -0.134549 0.000015\n2.760151 5.191789 0.000018\n0.000109 0.000079 24.741032\nLi Y Cr O\n16 12 4 32\ndirect\n0.000036 0.999962 0.125000 Li\n0.000036 0.999962 0.375000 Li\n0.000037 0.999961 0.624999 Li\n0.000036 0.999962 0.874999 Li\n0.500027 0.499973 0.000000 Li\n0.500027 0.499974 0.250006 Li\n0.500027 0.499975 0.499996 Li\n0.500027 0.499974 0.750002 Li\n0.499999 0.999968 0.186738 Li\n0.499998 0.999968 0.436725 Li\n0.499999 0.999969 0.686725 Li\n0.499998 0.999969 0.936725 Li\n0.000037 0.500006 0.063277 Li\n0.000037 0.500006 0.313277 Li\n0.000036 0.500007 0.563263 Li\n0.000036 0.500006 0.813277 Li\n0.500008 0.499995 0.125001 Y\n0.500004 0.499997 0.375000 Y\n0.500007 0.499997 0.624998 Y\n0.500008 0.499994 0.875000 Y\n0.000001 0.499994 0.189559 Y\n0.000000 0.499993 0.439552 Y\n0.999997 0.499995 0.689557 Y\n0.999999 0.499990 0.939552 Y\n0.500004 0.000003 0.060442 Y\n0.500002 0.000003 0.310447 Y\n0.500005 0.000003 0.560441 Y\n0.500003 0.000003 0.810448 Y\n0.000017 0.999985 0.750000 Cr\n0.000009 0.999976 0.999996 Cr\n0.000010 0.999987 0.250006 Cr\n0.000005 0.999992 0.500000 Cr\n0.725064 0.725204 0.125020 O\n0.725015 0.725184 0.375020 O\n0.725030 0.725237 0.625019 O\n0.725043 0.725220 0.875020 O\n0.274765 0.274977 0.124980 O\n0.274811 0.274997 0.374980 O\n0.274796 0.274943 0.624980 O\n0.274781 0.274960 0.874980 O\n0.206721 0.206603 0.249999 O\n0.206674 0.206654 0.499984 O\n0.206708 0.206645 0.749998 O\n0.206713 0.206638 0.999984 O\n0.793349 0.793296 0.999999 O\n0.793341 0.793330 0.250015 O\n0.793388 0.793280 0.500000 O\n0.793352 0.793293 0.750014 O\n0.772244 0.256727 0.190856 O\n0.772186 0.256841 0.440842 O\n0.772195 0.256757 0.690844 O\n0.772198 0.256771 0.940839 O\n0.227752 0.743267 0.190854 O\n0.227807 0.743151 0.440841 O\n0.227796 0.743237 0.690843 O\n0.227796 0.743219 0.940837 O\n0.256758 0.772204 0.059157 O\n0.256840 0.772190 0.309161 O\n0.256731 0.772248 0.559147 O\n0.256775 0.772204 0.809163 O\n0.743244 0.227799 0.059154 O\n0.743162 0.227812 0.309158 O\n0.743271 0.227758 0.559144 O\n0.743226 0.227801 0.809161 O\n",
"nsites": 64,
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"elements": [
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],
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"density_atomic": 0.0837405911747966,
"volume": 764.2649651996018,
"volume_molar": 7.191423747450787,
"formula_full": "Li16 Y12 Cr4 O32",
"formula_reduced": "Li4Y3CrO8",
"formula_anonymous": "AB3C4D8",
"energy": -496.61470255,
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"band_gap": 2.9675,
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"updated_at": "2021-11-28T01:35:58.094000Z",
"spacegroup": 21
},
{
"id": "mp-26220",
"created_at": "2022-09-04T14:42:46.625727Z",
"structure_string": "Mn2 P2 O8\n1.0\n4.728528 0.023620 -0.000050\n1.722622 4.403641 0.000063\n-0.000070 0.000120 6.571449\nMn P O\n2 2 8\ndirect\n0.000515 0.999534 0.000147 Mn\n0.999685 0.000514 0.499884 Mn\n0.654599 0.654562 0.749999 P\n0.345409 0.345374 0.249994 P\n0.779611 0.297992 0.750005 O\n0.237440 0.237501 0.445616 O\n0.762534 0.762597 0.945596 O\n0.298003 0.779625 0.750003 O\n0.220221 0.701979 0.249991 O\n0.762514 0.762568 0.554387 O\n0.237469 0.237535 0.054362 O\n0.702001 0.220219 0.250015 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.645511078365308,
"density_atomic": 0.08786819174186458,
"volume": 136.56819108390312,
"volume_molar": 6.853607250382012,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -97.90379568,
"energy_per_atom": -8.15864964,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:53.397000Z",
"spacegroup": 63
},
{
"id": "mp-570078",
"created_at": "2022-09-04T14:42:46.640910Z",
"structure_string": "La16 Mg4 Ir4\n1.0\n0.000000 7.210763 7.210763\n7.210763 0.000000 7.210763\n7.210763 7.210763 0.000000\nLa Mg Ir\n16 4 4\ndirect\n0.439431 0.060569 0.439431 La\n0.811192 0.811192 0.188808 La\n0.060569 0.439431 0.060569 La\n0.188808 0.811192 0.188808 La\n0.811192 0.188808 0.188808 La\n0.060569 0.060569 0.439431 La\n0.654546 0.654546 0.654546 La\n0.654546 0.036361 0.654546 La\n0.188808 0.811192 0.811192 La\n0.036361 0.654546 0.654546 La\n0.060569 0.439431 0.439431 La\n0.188808 0.188808 0.811192 La\n0.654546 0.654546 0.036361 La\n0.439431 0.060569 0.060569 La\n0.811192 0.188808 0.811192 La\n0.439431 0.439431 0.060569 La\n0.735032 0.421656 0.421656 Mg\n0.421656 0.421656 0.421656 Mg\n0.421656 0.735032 0.421656 Mg\n0.421656 0.421656 0.735032 Mg\n0.858910 0.858910 0.858910 Ir\n0.858910 0.423271 0.858910 Ir\n0.858910 0.858910 0.423271 Ir\n0.423271 0.858910 0.858910 Ir\n",
"nsites": 24,
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"elements": [
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"Mg",
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"chemical_system": "Ir-La-Mg",
"density": 6.839646588986774,
"density_atomic": 0.03200645547182194,
"volume": 749.8487303953193,
"volume_molar": 18.81539417978293,
"formula_full": "La16 Mg4 Ir4",
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"formula_anonymous": "ABC4",
"energy": -130.01670605,
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"updated_at": "2021-11-28T01:35:51.410000Z",
"spacegroup": 216
},
{
"id": "mp-18873",
"created_at": "2022-09-04T14:42:46.644817Z",
"structure_string": "Rb4 Na2 Mn2 O8\n1.0\n6.086348 0.000000 0.000000\n0.000000 6.071242 0.000000\n0.000000 0.393865 7.961945\nRb Na Mn O\n4 2 2 8\ndirect\n0.750000 0.117572 0.827394 Rb\n0.250000 0.882428 0.172606 Rb\n0.250000 0.304996 0.483930 Rb\n0.750000 0.695004 0.516070 Rb\n0.750000 0.616231 0.034219 Na\n0.250000 0.383769 0.965781 Na\n0.250000 0.805116 0.744578 Mn\n0.750000 0.194884 0.255422 Mn\n0.522705 0.330616 0.170828 O\n0.022705 0.669384 0.829171 O\n0.477295 0.669384 0.829171 O\n0.977295 0.330616 0.170828 O\n0.750000 0.204013 0.469773 O\n0.750000 0.927010 0.192300 O\n0.250000 0.795987 0.530227 O\n0.250000 0.072990 0.807700 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O-Rb",
"density": 3.5316450182445154,
"density_atomic": 0.05438341615177872,
"volume": 294.2073362097296,
"volume_molar": 11.07348744549773,
"formula_full": "Rb4 Na2 Mn2 O8",
"formula_reduced": "Rb2NaMnO4",
"formula_anonymous": "ABC2D4",
"energy": -93.56240594,
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"updated_at": "2021-11-28T01:35:52.698000Z",
"spacegroup": 11
},
{
"id": "mp-1212811",
"created_at": "2022-09-04T14:42:46.647986Z",
"structure_string": "Dy4 P4 Pd4\n1.0\n4.030219 0.000000 0.000000\n0.000000 6.887071 0.000000\n0.000000 0.000000 7.754954\nDy P Pd\n4 4 4\ndirect\n0.250000 0.526160 0.185726 Dy\n0.750000 0.473840 0.814274 Dy\n0.750000 0.973840 0.685726 Dy\n0.250000 0.026160 0.314274 Dy\n0.250000 0.756967 0.876768 P\n0.750000 0.243033 0.123232 P\n0.750000 0.743033 0.376768 P\n0.250000 0.256967 0.623232 P\n0.250000 0.647724 0.561571 Pd\n0.750000 0.352276 0.438429 Pd\n0.750000 0.852276 0.061571 Pd\n0.250000 0.147724 0.938429 Pd\n",
"nsites": 12,
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"elements": [
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"P",
"Pd"
],
"chemical_system": "Dy-P-Pd",
"density": 9.254097878403092,
"density_atomic": 0.055749222336094854,
"volume": 215.24963931614514,
"volume_molar": 10.802196887508801,
"formula_full": "Dy4 P4 Pd4",
"formula_reduced": "DyPPd",
"formula_anonymous": "ABC",
"energy": -76.01618086,
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"updated_at": "2021-11-28T01:35:52.859000Z",
"spacegroup": 62
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{
"id": "mp-1239259",
"created_at": "2022-09-04T14:42:46.625670Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n11.910891 0.000000 -0.148553\n0.000000 3.463170 0.000000\n-0.155436 0.000000 12.262841\nNb Cr Ag S\n2 6 4 16\ndirect\n0.148867 0.250000 0.719831 Nb\n0.851133 0.750000 0.280169 Nb\n0.111955 0.250000 0.080573 Cr\n0.888045 0.750000 0.919427 Cr\n0.399283 0.750000 0.572067 Cr\n0.600717 0.250000 0.427933 Cr\n0.349539 0.750000 0.209889 Cr\n0.650461 0.250000 0.790111 Cr\n0.146176 0.750000 0.403768 Ag\n0.853824 0.250000 0.596232 Ag\n0.374579 0.250000 0.922054 Ag\n0.625421 0.750000 0.077946 Ag\n0.047873 0.750000 0.615087 S\n0.952127 0.250000 0.384913 S\n0.451647 0.250000 0.127250 S\n0.548353 0.750000 0.872750 S\n0.030050 0.250000 0.883241 S\n0.969950 0.750000 0.116759 S\n0.465972 0.750000 0.385176 S\n0.534028 0.250000 0.614824 S\n0.211884 0.250000 0.249977 S\n0.788116 0.750000 0.750023 S\n0.297807 0.750000 0.749974 S\n0.702193 0.250000 0.250026 S\n0.237590 0.750000 0.041618 S\n0.762410 0.250000 0.958382 S\n0.264809 0.250000 0.536552 S\n0.735191 0.750000 0.463448 S\n",
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"formula_full": "Nb2 Cr6 Ag4 S16",
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{
"id": "mp-756885",
"created_at": "2022-09-04T14:42:46.631571Z",
"structure_string": "Mn1 V4 Cr1 O12\n1.0\n4.593804 5.056684 0.000000\n-4.593804 5.056684 0.000000\n0.000000 2.080901 5.523977\nMn V Cr O\n1 4 1 12\ndirect\n0.084802 0.915198 0.500000 Mn\n0.791927 0.607082 0.015513 V\n0.610302 0.793485 0.509787 V\n0.392918 0.208073 0.984487 V\n0.206515 0.389698 0.490213 V\n0.916506 0.083494 0.000000 Cr\n0.960807 0.805031 0.908053 O\n0.907070 0.373716 0.039159 O\n0.805168 0.966033 0.376836 O\n0.638826 0.645909 0.804016 O\n0.626284 0.092930 0.960841 O\n0.640691 0.631577 0.302789 O\n0.354091 0.361174 0.195984 O\n0.383003 0.916269 0.534594 O\n0.368423 0.359309 0.697211 O\n0.194969 0.039193 0.091947 O\n0.083731 0.616997 0.465406 O\n0.033967 0.194832 0.623164 O\n",
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"formula_full": "Mn1 V4 Cr1 O12",
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"energy": -156.12839222999995,
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{
"id": "mp-1186820",
"created_at": "2022-09-04T14:42:46.632761Z",
"structure_string": "Pu1 Sb3\n1.0\n-2.199055 2.199055 5.242176\n2.199055 -2.199055 5.242176\n2.199055 2.199055 -5.242176\nPu Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 4,
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"formula_full": "Pu1 Sb3",
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{
"id": "mp-1184107",
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"structure_string": "Dy2 Zn1 Rh1\n1.0\n0.000000 3.492120 3.492120\n3.492120 0.000000 3.492120\n3.492120 3.492120 0.000000\nDy Zn Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n",
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"elements": [
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"volume": 85.17212300379225,
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"formula_full": "Dy2 Zn1 Rh1",
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{
"id": "mp-1112693",
"created_at": "2022-09-04T14:42:46.667147Z",
"structure_string": "Cs2 K1 Ta1 Cl6\n1.0\n0.000000 5.511704 5.511704\n5.511704 0.000000 5.511704\n5.511704 5.511704 0.000000\nCs K Ta Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ta\n0.774653 0.225347 0.225347 Cl\n0.225347 0.225347 0.774653 Cl\n0.225347 0.774653 0.774653 Cl\n0.225347 0.774653 0.225347 Cl\n0.774653 0.225347 0.774653 Cl\n0.774653 0.774653 0.225347 Cl\n",
"nsites": 10,
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"volume": 334.87879966584046,
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"formula_full": "Cs2 K1 Ta1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -45.62133187,
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{
"id": "mp-1188841",
"created_at": "2022-09-04T14:42:46.670209Z",
"structure_string": "Ba1 Nb2 V2 O11\n1.0\n9.774892 -2.828507 0.000000\n9.774892 2.828507 0.000000\n8.956422 0.000000 4.830265\nBa Nb V O\n1 2 2 11\ndirect\n0.000000 0.000000 0.000000 Ba\n0.868879 0.868879 0.868879 Nb\n0.131121 0.131121 0.131121 Nb\n0.599998 0.599998 0.599998 V\n0.400002 0.400002 0.400002 V\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.754753 0.754753 0.237706 O\n0.237706 0.754753 0.754753 O\n0.754753 0.237706 0.754753 O\n0.245247 0.245247 0.762294 O\n0.762294 0.245247 0.245247 O\n0.245247 0.762294 0.245247 O\n0.658102 0.658102 0.658102 O\n0.341898 0.341898 0.341898 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"V",
"O"
],
"chemical_system": "Ba-Nb-O-V",
"density": 3.7365006983655955,
"density_atomic": 0.05990316976015297,
"volume": 267.09771893645353,
"volume_molar": 10.053125375689003,
"formula_full": "Ba1 Nb2 V2 O11",
"formula_reduced": "BaNb2V2O11",
"formula_anonymous": "AB2C2D11",
"energy": -140.59512537999998,
"energy_per_atom": -8.787195336249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.63812538,
"band_gap": 2.1233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.95e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.231000Z",
"spacegroup": 166
},
{
"id": "mp-1080777",
"created_at": "2022-09-04T14:42:46.726443Z",
"structure_string": "Pr2 Fe2 Se2 O3\n1.0\n-2.057181 2.057181 9.470410\n2.057181 -2.057181 9.470410\n2.057181 2.057181 -9.470410\nPr Fe Se O\n2 2 2 3\ndirect\n0.312569 0.312569 0.000000 Pr\n0.687431 0.687431 0.000000 Pr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.901353 0.901353 0.000000 Se\n0.098647 0.098647 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Pr",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-O-Pr-Se",
"density": 6.208820165957686,
"density_atomic": 0.05613952423497004,
"volume": 160.31486056652014,
"volume_molar": 10.72709618057064,
"formula_full": "Pr2 Fe2 Se2 O3",
"formula_reduced": "Pr2Fe2Se2O3",
"formula_anonymous": "A2B2C2D3",
"energy": -68.83901121,
"energy_per_atom": -7.648779023333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.32201121,
"band_gap": 1.3083999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.528000Z",
"spacegroup": 139
}
]
}