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{
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{
"id": "mp-557324",
"created_at": "2022-09-04T14:44:06.376502Z",
"structure_string": "Cs2 Cr1 F6\n1.0\n0.000000 4.580895 4.580895\n4.580895 0.000000 4.580895\n4.580895 4.580895 0.000000\nCs Cr F\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Cr\n0.795532 0.204468 0.795532 F\n0.204468 0.204468 0.795532 F\n0.795532 0.795532 0.204468 F\n0.204468 0.795532 0.204468 F\n0.204468 0.795532 0.795532 F\n0.795532 0.204468 0.204468 F\n",
"nsites": 9,
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"formula_full": "Cs2 Cr1 F6",
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},
{
"id": "mp-1101520",
"created_at": "2022-09-04T14:44:11.576639Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.209520 0.000000 0.000000\n0.000000 7.126935 0.000000\n0.000000 3.408139 9.016699\nLi Cr P O\n4 4 8 28\ndirect\n0.887611 0.677416 0.253068 Li\n0.112389 0.322584 0.746932 Li\n0.387611 0.322584 0.246932 Li\n0.612389 0.677416 0.753068 Li\n0.498677 0.267762 0.750620 Cr\n0.001323 0.267762 0.250620 Cr\n0.998677 0.732238 0.749380 Cr\n0.501323 0.732238 0.249380 Cr\n0.692997 0.315977 0.445481 P\n0.307003 0.684023 0.554519 P\n0.807003 0.315977 0.945481 P\n0.270206 0.092863 0.053065 P\n0.770206 0.907137 0.446935 P\n0.729794 0.907137 0.946935 P\n0.192997 0.684023 0.054519 P\n0.229794 0.092863 0.553065 P\n0.342536 0.904996 0.559117 O\n0.842536 0.095004 0.940883 O\n0.335320 0.219812 0.614948 O\n0.075921 0.017130 0.646213 O\n0.924079 0.982870 0.353787 O\n0.664680 0.780188 0.385052 O\n0.157464 0.904996 0.059117 O\n0.575921 0.982870 0.853787 O\n0.317899 0.691363 0.395254 O\n0.696436 0.786879 0.111395 O\n0.835320 0.780188 0.885052 O\n0.134845 0.622201 0.618099 O\n0.365155 0.622201 0.118099 O\n0.182101 0.691363 0.895254 O\n0.803564 0.786879 0.611395 O\n0.682101 0.308637 0.604746 O\n0.059206 0.562417 0.159636 O\n0.865155 0.377799 0.381901 O\n0.424079 0.017130 0.146213 O\n0.940794 0.437583 0.840364 O\n0.440794 0.562417 0.659636 O\n0.196436 0.213121 0.388605 O\n0.817899 0.308637 0.104746 O\n0.634845 0.377799 0.881901 O\n0.657464 0.095004 0.440883 O\n0.164680 0.219812 0.114948 O\n0.303564 0.213121 0.888605 O\n0.559206 0.437583 0.340364 O\n",
"nsites": 44,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9320673151216776,
"density_atomic": 0.08340355093614917,
"volume": 527.5554758296186,
"volume_molar": 7.220484850351684,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -345.22492155,
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"energy_uncorrected": -317.99292155,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.327000Z",
"spacegroup": 14
},
{
"id": "mp-752966",
"created_at": "2022-09-04T14:44:11.602557Z",
"structure_string": "Li7 V1 O5 F1\n1.0\n5.522785 0.000000 0.000000\n2.674874 4.869669 0.000000\n2.627520 1.695934 4.851833\nLi V O F\n7 1 5 1\ndirect\n0.882508 0.274885 0.332035 Li\n0.251297 0.510673 0.354517 Li\n0.506507 0.060871 0.679773 Li\n0.525471 0.872036 0.315572 Li\n0.772247 0.494356 0.666619 Li\n0.068470 0.764245 0.653957 Li\n0.315514 0.357894 0.963923 Li\n0.037147 0.974001 0.979695 V\n0.929370 0.621821 0.239687 O\n0.773706 0.101776 0.781251 O\n0.368359 0.759650 0.758685 O\n0.188021 0.934274 0.240903 O\n0.124271 0.354479 0.752784 O\n0.600792 0.213811 0.269720 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.526378865982199,
"density_atomic": 0.10729132595962558,
"volume": 130.48585125388692,
"volume_molar": 5.612886881709498,
"formula_full": "Li7 V1 O5 F1",
"formula_reduced": "Li7VO5F",
"formula_anonymous": "ABC5D7",
"energy": -81.66262246999999,
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"updated_at": "2021-11-28T01:36:30.537000Z",
"spacegroup": 1
},
{
"id": "mp-1211163",
"created_at": "2022-09-04T14:44:05.536302Z",
"structure_string": "Lu4 Mn34 C6\n1.0\n4.230432 -7.327324 0.000000\n4.230432 7.327324 0.000000\n0.000000 0.000000 8.303027\nLu Mn C\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Lu\n0.666667 0.333333 0.750000 Lu\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.387293 0.058930 0.250000 Mn\n0.612707 0.941070 0.750000 Mn\n0.941070 0.328363 0.250000 Mn\n0.058930 0.387293 0.750000 Mn\n0.058930 0.671637 0.750000 Mn\n0.941070 0.612707 0.250000 Mn\n0.671637 0.612707 0.250000 Mn\n0.328363 0.941070 0.750000 Mn\n0.328363 0.387293 0.750000 Mn\n0.671637 0.058930 0.250000 Mn\n0.612707 0.671637 0.750000 Mn\n0.387293 0.328363 0.250000 Mn\n0.333333 0.666667 0.607618 Mn\n0.666667 0.333333 0.392382 Mn\n0.666667 0.333333 0.107618 Mn\n0.333333 0.666667 0.892382 Mn\n0.170812 0.341623 0.024639 Mn\n0.829188 0.658377 0.975361 Mn\n0.658377 0.829188 0.024639 Mn\n0.829188 0.658377 0.524639 Mn\n0.341623 0.170812 0.975361 Mn\n0.170812 0.341623 0.475361 Mn\n0.170812 0.829188 0.024639 Mn\n0.341623 0.170812 0.524639 Mn\n0.829188 0.170812 0.975361 Mn\n0.658377 0.829188 0.475361 Mn\n0.829188 0.170812 0.524639 Mn\n0.170812 0.829188 0.475361 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.163896 0.327791 0.250000 C\n0.836104 0.672209 0.750000 C\n0.672209 0.836104 0.250000 C\n0.327791 0.163896 0.750000 C\n0.163896 0.836104 0.250000 C\n0.836104 0.163896 0.750000 C\n",
"nsites": 44,
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"elements": [
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"Mn",
"C"
],
"chemical_system": "C-Lu-Mn",
"density": 8.515845919292477,
"density_atomic": 0.08547834726588678,
"volume": 514.7502426916926,
"volume_molar": 7.045223676667122,
"formula_full": "Lu4 Mn34 C6",
"formula_reduced": "Lu2Mn17C3",
"formula_anonymous": "A2B3C17",
"energy": -389.41360323,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.335000Z",
"spacegroup": 194
},
{
"id": "mp-758721",
"created_at": "2022-09-04T14:44:05.597152Z",
"structure_string": "Li4 V8 P8 H20 O44\n1.0\n9.652784 0.000000 0.000000\n0.000000 9.786683 0.000000\n0.000000 7.545957 9.721617\nLi V P H O\n4 8 8 20 44\ndirect\n0.699342 0.532501 0.967584 Li\n0.800658 0.532501 0.467584 Li\n0.199342 0.467499 0.532416 Li\n0.300658 0.467499 0.032416 Li\n0.731031 0.287268 0.907152 V\n0.944515 0.969505 0.896874 V\n0.231031 0.712732 0.592848 V\n0.444515 0.030495 0.603126 V\n0.555485 0.969505 0.396874 V\n0.768969 0.287268 0.407152 V\n0.055485 0.030495 0.103126 V\n0.268969 0.712732 0.092848 V\n0.029939 0.349755 0.789896 P\n0.171260 0.828943 0.790368 P\n0.529939 0.650245 0.710104 P\n0.671260 0.171057 0.709632 P\n0.328740 0.828943 0.290368 P\n0.470061 0.349755 0.289896 P\n0.828740 0.171057 0.209632 P\n0.970061 0.650245 0.210104 P\n0.467717 0.169148 0.951610 H\n0.356697 0.338493 0.785202 H\n0.203845 0.040428 0.924077 H\n0.476182 0.925321 0.891257 H\n0.856697 0.661507 0.714798 H\n0.911049 0.805241 0.726538 H\n0.411049 0.194759 0.773462 H\n0.976182 0.074679 0.608743 H\n0.703845 0.959572 0.575923 H\n0.967717 0.830852 0.548390 H\n0.032283 0.169148 0.451610 H\n0.296155 0.040428 0.424077 H\n0.023818 0.925321 0.391257 H\n0.588951 0.805241 0.226538 H\n0.088951 0.194759 0.273462 H\n0.143303 0.338493 0.285202 H\n0.523818 0.074679 0.108743 H\n0.796155 0.959572 0.075923 H\n0.643303 0.661507 0.214798 H\n0.532283 0.830852 0.048390 H\n0.103524 0.262882 0.930420 O\n0.455995 0.836679 0.989644 O\n0.354986 0.213020 0.830794 O\n0.226433 0.697018 0.940872 O\n0.143429 0.942395 0.992980 O\n0.656984 0.275863 0.764631 O\n0.623367 0.514089 0.831531 O\n0.891643 0.434182 0.789277 O\n0.391643 0.565818 0.710723 O\n0.123367 0.485911 0.668469 O\n0.020756 0.888059 0.793869 O\n0.156984 0.724137 0.735369 O\n0.761273 0.009651 0.797147 O\n0.496026 0.782558 0.736866 O\n0.854986 0.786980 0.669206 O\n0.996026 0.217442 0.763134 O\n0.261273 0.990349 0.702853 O\n0.520757 0.111941 0.706131 O\n0.603524 0.737118 0.569580 O\n0.044005 0.836679 0.489644 O\n0.273567 0.697018 0.440872 O\n0.356571 0.942395 0.492980 O\n0.643429 0.057605 0.507020 O\n0.726433 0.302982 0.559128 O\n0.955995 0.163321 0.510356 O\n0.396476 0.262882 0.430420 O\n0.479244 0.888059 0.293869 O\n0.738727 0.009651 0.297147 O\n0.003974 0.782558 0.236866 O\n0.145014 0.213020 0.330794 O\n0.503974 0.217442 0.263134 O\n0.238727 0.990349 0.202853 O\n0.843016 0.275863 0.264631 O\n0.979244 0.111941 0.206131 O\n0.876633 0.514089 0.331531 O\n0.608357 0.434182 0.289277 O\n0.108357 0.565818 0.210723 O\n0.376633 0.485911 0.168469 O\n0.343016 0.724137 0.235369 O\n0.856571 0.057605 0.007020 O\n0.773567 0.302982 0.059128 O\n0.645014 0.786980 0.169206 O\n0.544005 0.163321 0.010356 O\n0.896476 0.737118 0.069580 O\n",
"nsites": 84,
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"elements": [
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"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.544391965016202,
"density_atomic": 0.09146452205584168,
"volume": 918.3888803214389,
"volume_molar": 6.58412751156488,
"formula_full": "Li4 V8 P8 H20 O44",
"formula_reduced": "LiV2P2H5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -591.21463254,
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"updated_at": "2021-11-28T01:36:27.707000Z",
"spacegroup": 14
},
{
"id": "mp-1246519",
"created_at": "2022-09-04T14:44:11.556057Z",
"structure_string": "Mg9 Mn2 N8\n1.0\n8.203285 -0.047852 0.238891\n1.187890 4.204254 0.000000\n1.889649 -0.533910 6.784620\nMg Mn N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.078082 0.960960 0.784959 Mg\n0.921918 0.039040 0.215041 Mg\n0.659833 0.670084 0.426444 Mg\n0.340167 0.329916 0.573556 Mg\n0.813164 0.593418 0.960469 Mg\n0.186836 0.406582 0.039531 Mg\n0.337538 0.831230 0.259559 Mg\n0.662462 0.168770 0.740441 Mg\n0.419099 0.790450 0.796603 Mn\n0.580901 0.209550 0.203397 Mn\n0.222589 0.888705 0.014440 N\n0.777411 0.111295 0.985560 N\n0.357550 0.821225 0.579280 N\n0.642450 0.178775 0.420720 N\n0.656566 0.671717 0.740868 N\n0.343434 0.328283 0.259132 N\n0.930165 0.534918 0.249201 N\n0.069835 0.465082 0.750799 N\n",
"nsites": 19,
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"elements": [
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],
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"volume": 232.3289432220008,
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"formula_full": "Mg9 Mn2 N8",
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"spacegroup": 12
},
{
"id": "mp-1220454",
"created_at": "2022-09-04T14:44:05.626980Z",
"structure_string": "Nb2 Al2 Fe8\n1.0\n2.399563 -4.156165 0.000000\n2.399563 4.156165 0.000000\n0.000000 0.000000 7.728938\nNb Al Fe\n2 2 8\ndirect\n0.666667 0.333333 0.922016 Nb\n0.333333 0.666667 0.077984 Nb\n0.333333 0.666667 0.444333 Al\n0.666667 0.333333 0.555667 Al\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.830824 0.169176 0.252370 Fe\n0.830824 0.661648 0.252370 Fe\n0.338352 0.169176 0.252370 Fe\n0.169176 0.830824 0.747630 Fe\n0.169176 0.338352 0.747630 Fe\n0.661648 0.830824 0.747630 Fe\n",
"nsites": 12,
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"elements": [
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"Fe"
],
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"density": 7.394989355464231,
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"volume": 154.16108441713519,
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"formula_full": "Nb2 Al2 Fe8",
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"formula_anonymous": "ABC4",
"energy": -97.47684737,
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"spacegroup": 164
},
{
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{
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}