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{
"id": "jvasp-86701",
"created_at": "2022-09-04T14:36:08.215256Z",
"updated_at": "2022-09-04T14:36:08.215272Z",
"structure_string": "Cr1 Fe2 Se4\n1.0\n3.368546 -0.000936 -0.926711\n-0.743973 5.565914 -2.700433\n-0.008193 -0.030767 6.559767\nCr Fe Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.257516 0.306596 0.515450 Fe\n0.742487 0.693402 0.484550 Fe\n0.636371 0.975411 0.272527 Se\n0.889083 0.550375 0.778241 Se\n0.110919 0.449623 0.221759 Se\n0.363631 0.024587 0.727473 Se\n",
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{
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"updated_at": "2022-09-04T14:36:08.151315Z",
"structure_string": "Ti2 Ge2 Te12\n1.0\n3.917926 0.000098 0.449260\n1.839605 7.085584 1.261603\n-0.022454 0.012332 17.501463\nTi Ge Te\n2 2 12\ndirect\n0.736587 0.785999 0.740782 Ti\n0.263416 0.214001 0.259218 Ti\n0.280187 0.033483 0.406368 Ge\n0.719816 0.966517 0.593632 Ge\n0.914143 0.917063 0.254655 Te\n0.155326 0.706910 0.982446 Te\n0.411077 0.061856 0.115991 Te\n0.627132 0.400465 0.345373 Te\n0.085861 0.082936 0.745345 Te\n0.588927 0.938144 0.884009 Te\n0.844678 0.293090 0.017554 Te\n0.122537 0.218415 0.536437 Te\n0.877467 0.781584 0.463563 Te\n0.317899 0.543316 0.820801 Te\n0.682104 0.456683 0.179199 Te\n0.372872 0.599534 0.654627 Te\n",
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"volume": 485.87206081826247,
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"formula_full": "Ti2 Ge2 Te12",
"formula_reduced": "TiGeTe6",
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{
"id": "jvasp-48447",
"created_at": "2022-09-04T14:36:08.314769Z",
"updated_at": "2022-09-04T14:36:08.314779Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n-0.000021 2.031992 2.031992\n-4.192041 2.078925 -2.078847\n-6.265492 -4.111983 2.080025\nLi V O F\n4 2 4 2\ndirect\n0.836218 0.499683 0.672459 Li\n0.166668 0.500005 0.333335 Li\n0.666666 0.000005 0.333332 Li\n0.497119 0.500313 0.994208 Li\n0.332787 0.023261 0.665588 V\n0.000548 0.976737 0.001078 V\n0.914020 0.762728 0.828038 O\n0.419315 0.237269 0.838627 O\n0.581123 0.761672 0.162229 O\n0.752211 0.238329 0.504437 O\n0.252100 0.758624 0.504217 F\n0.081234 0.241376 0.162448 F\n",
"nsites": 12,
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"elements": [
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"F"
],
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"density_atomic": 0.11355120635851836,
"volume": 105.67919430210252,
"volume_molar": 5.303458195755429,
"formula_full": "Li4 V2 O4 F2",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
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"spacegroup": 12
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{
"id": "jvasp-97334",
"created_at": "2022-09-04T14:36:08.316172Z",
"updated_at": "2022-09-04T14:36:08.316197Z",
"structure_string": "Nb4 Cu4 O12\n1.0\n6.448893 -0.034904 0.108638\n0.715881 6.409131 0.108638\n0.033517 0.029819 6.770567\nNb Cu O\n4 4 12\ndirect\n0.744779 0.744780 0.238096 Nb\n0.798882 0.201118 0.000000 Nb\n0.201117 0.798882 0.000000 Nb\n0.255221 0.255221 0.761904 Nb\n0.225702 0.225702 0.285036 Cu\n0.774298 0.774299 0.714965 Cu\n0.842656 0.157344 0.500000 Cu\n0.157343 0.842657 0.500000 Cu\n0.208558 0.531755 0.888058 O\n0.468245 0.791442 0.111943 O\n0.675154 0.675155 0.492413 O\n0.934228 0.263273 0.733613 O\n0.736727 0.065773 0.266387 O\n0.065772 0.736727 0.266387 O\n0.263273 0.934228 0.733613 O\n0.129092 0.129092 0.054258 O\n0.870908 0.870909 0.945743 O\n0.324846 0.324846 0.507587 O\n0.531755 0.208558 0.888058 O\n0.791442 0.468246 0.111943 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.850547991201535,
"density_atomic": 0.07143702594594124,
"volume": 279.9668622142061,
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"formula_full": "Nb4 Cu4 O12",
"formula_reduced": "NbCuO3",
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"spacegroup": 12
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{
"id": "jvasp-85332",
"created_at": "2022-09-04T14:36:08.337788Z",
"updated_at": "2022-09-04T14:36:08.337813Z",
"structure_string": "Li2 Eu4 Si6\n1.0\n4.122574 -0.000416 -1.224386\n-0.550781 7.427260 -1.857321\n0.071809 -0.030981 7.794647\nLi Eu Si\n2 4 6\ndirect\n0.213232 0.240694 0.426459 Li\n0.786768 0.759306 0.573541 Li\n0.618158 0.931657 0.236399 Eu\n0.385461 0.564935 0.770860 Eu\n0.381841 0.068343 0.763601 Eu\n0.614539 0.435064 0.229140 Eu\n0.790074 0.270942 0.580145 Si\n0.950991 0.852276 0.901855 Si\n0.049008 0.147723 0.098144 Si\n0.954093 0.349487 0.908030 Si\n0.209925 0.729058 0.419855 Si\n0.045906 0.650513 0.091969 Si\n",
"nsites": 12,
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"density": 5.489158272948773,
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"volume": 239.06081637080948,
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"formula_full": "Li2 Eu4 Si6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
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{
"id": "jvasp-18446",
"created_at": "2022-09-04T14:36:08.350619Z",
"updated_at": "2022-09-04T14:36:08.350640Z",
"structure_string": "Cr2 Ni1 S4\n1.0\n3.038009 -0.000000 -0.831592\n-0.656283 5.107173 -2.397563\n0.093370 0.156835 6.306192\nCr Ni S\n2 1 4\ndirect\n0.759141 0.815500 0.518280 Cr\n0.240860 0.184498 0.481720 Cr\n0.500001 0.500000 0.000000 Ni\n0.608840 0.944585 0.217678 S\n0.391161 0.055413 0.782322 S\n0.141775 0.481893 0.283548 S\n0.858226 0.518105 0.716452 S\n",
"nsites": 7,
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"density": 4.857051857240151,
"density_atomic": 0.07037361960833714,
"volume": 99.46909138620904,
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"formula_full": "Cr2 Ni1 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-42234",
"created_at": "2022-09-04T14:36:08.433207Z",
"updated_at": "2022-09-04T14:36:08.433235Z",
"structure_string": "Li3 Cr2 Ni2 O8\n1.0\n5.744299 0.057441 0.009437\n2.839463 5.001996 0.026795\n2.848220 1.694276 4.764575\nLi Cr Ni O\n3 2 2 8\ndirect\n0.000000 0.000001 0.500000 Li\n-0.000001 0.500000 0.000000 Li\n0.499999 0.500001 0.500000 Li\n0.499999 0.500000 0.000001 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.711994 0.766464 0.764674 O\n0.732167 0.235591 0.779993 O\n0.255842 0.218594 0.773863 O\n0.752151 0.248264 0.233079 O\n0.247848 0.751737 0.766921 O\n0.744157 0.781407 0.226137 O\n0.267832 0.764411 0.220007 O\n0.288005 0.233537 0.235327 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density": 4.527448135420246,
"density_atomic": 0.1104746198695821,
"volume": 135.77779238080072,
"volume_molar": 5.451153185328249,
"formula_full": "Li3 Cr2 Ni2 O8",
"formula_reduced": "Li3Cr2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
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{
"id": "jvasp-98223",
"created_at": "2022-09-04T14:36:08.638299Z",
"updated_at": "2022-09-04T14:36:08.638327Z",
"structure_string": "Hg4 P2 Cl4\n1.0\n5.609505 -0.031704 2.020616\n-0.198053 5.606097 2.020616\n-0.023776 -0.024492 7.781881\nHg P Cl\n4 2 4\ndirect\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.287446 0.287447 0.430060 Hg\n0.712553 0.712554 0.569941 Hg\n0.359627 0.359627 0.086705 P\n0.640372 0.640374 0.913296 P\n0.273115 0.726886 0.500000 Cl\n0.726884 0.273116 0.500000 Cl\n0.894631 0.894632 0.216915 Cl\n0.105368 0.105369 0.783086 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.81280364655865,
"density_atomic": 0.04077811986083252,
"volume": 245.22955040909142,
"volume_molar": 14.768068710750644,
"formula_full": "Hg4 P2 Cl4",
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{
"id": "jvasp-90001",
"created_at": "2022-09-04T14:36:08.837863Z",
"updated_at": "2022-09-04T14:36:08.837893Z",
"structure_string": "Co1 Cl2 O6\n1.0\n4.411220 2.415438 -3.432211\n4.411220 -2.415438 -3.432211\n0.806705 0.000000 -7.038264\nCo Cl O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.745887 0.745887 0.159896 Cl\n0.254113 0.254113 0.840104 Cl\n0.209351 0.673259 0.251686 O\n0.673259 0.209351 0.251686 O\n0.790649 0.326740 0.748314 O\n0.326740 0.790649 0.748314 O\n0.627892 0.627892 0.752520 O\n0.372108 0.372108 0.247480 O\n",
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"elements": [
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"volume": 136.6101643906328,
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"formula_full": "Co1 Cl2 O6",
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"spacegroup": 12
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{
"id": "jvasp-86475",
"created_at": "2022-09-04T14:36:08.965531Z",
"updated_at": "2022-09-04T14:36:08.965555Z",
"structure_string": "Ni1 Rh2 Se4\n1.0\n0.000000 3.714838 -0.000000\n-0.041212 -0.000000 6.387321\n5.393976 -1.857419 -3.009279\nNi Rh Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.736643 0.718792 0.473287 Rh\n0.263358 0.281208 0.526714 Rh\n0.630861 0.974446 0.261721 Se\n0.369140 0.025554 0.738280 Se\n0.883087 0.551008 0.766172 Se\n0.116914 0.448992 0.233829 Se\n",
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"formula_full": "Ni1 Rh2 Se4",
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{
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"updated_at": "2022-09-04T14:36:08.914486Z",
"structure_string": "Sm2 Cr2 C3\n1.0\n0.000000 -3.487174 -0.000000\n-4.979662 1.743586 1.387751\n-0.031606 -0.000000 -5.695394\nSm Cr C\n2 2 3\ndirect\n0.398328 0.796659 0.181830 Sm\n0.601670 0.203341 0.818170 Sm\n0.159066 0.318135 0.396338 Cr\n0.840932 0.681866 0.603661 Cr\n0.294734 0.589471 0.717886 C\n0.705264 0.410530 0.282114 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Sm2 Cr2 C3",
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},
{
"id": "jvasp-3855",
"created_at": "2022-09-04T14:36:09.011930Z",
"updated_at": "2022-09-04T14:36:09.011954Z",
"structure_string": "Rh2 Cl6\n1.0\n5.934153 0.005140 -0.964929\n-3.207796 4.992418 -0.964929\n0.006443 0.011810 5.980612\nRh Cl\n2 6\ndirect\n0.166583 0.833417 -0.000000 Rh\n0.833416 0.166583 -0.000000 Rh\n0.922019 0.573245 0.231745 Cl\n0.426755 0.077980 0.768254 Cl\n0.775593 0.775595 0.766222 Cl\n0.224406 0.224406 0.233777 Cl\n0.573244 0.922021 0.231745 Cl\n0.077979 0.426756 0.768254 Cl\n",
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],
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"formula_full": "Rh2 Cl6",
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}
]
}