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{
"id": "jvasp-111764",
"created_at": "2022-09-04T14:38:38.624121Z",
"updated_at": "2022-09-04T14:38:38.624147Z",
"structure_string": "V2 P2 O10\n1.0\n4.779935 0.223845 1.693879\n-0.714042 4.731599 1.693879\n0.116783 0.142333 7.053580\nV P O\n2 2 10\ndirect\n-0.000000 -0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.616790 0.383211 0.250000 P\n0.383211 0.616789 0.750000 P\n0.750883 0.263767 0.067119 O\n0.263767 0.750882 0.567119 O\n0.705414 0.687340 0.655804 O\n0.687341 0.705414 0.155804 O\n0.249118 0.736233 0.932881 O\n0.736234 0.249119 0.432881 O\n0.294587 0.312660 0.344196 O\n0.312660 0.294587 0.844197 O\n0.938386 0.061614 0.750000 O\n0.061614 0.938386 0.250000 O\n",
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{
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"structure_string": "Ca2 Nd2 Cr2 O8\n1.0\n6.521770 -0.032391 0.000000\n-4.301942 4.901819 0.000000\n-0.000000 -0.000000 5.549277\nCa Nd Cr O\n2 2 2 8\ndirect\n0.604298 0.395702 0.485603 Ca\n0.395702 0.604298 0.985603 Ca\n0.888673 0.111328 0.515458 Nd\n0.111328 0.888673 0.015458 Nd\n0.250928 0.749072 0.501405 Cr\n0.749072 0.250928 0.001405 Cr\n0.482058 0.024534 0.746411 O\n0.517943 0.975467 0.246411 O\n0.024534 0.482058 0.246411 O\n0.975467 0.517943 0.746411 O\n0.417207 0.582794 0.559975 O\n0.079529 0.920472 0.444737 O\n0.582794 0.417207 0.059975 O\n0.920472 0.079528 0.944737 O\n",
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"density_atomic": 0.07926218118404638,
"volume": 176.62900251876835,
"volume_molar": 7.597747967617268,
"formula_full": "Ca2 Nd2 Cr2 O8",
"formula_reduced": "CaNdCrO4",
"formula_anonymous": "ABCD4",
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{
"id": "jvasp-56651",
"created_at": "2022-09-04T14:38:32.496818Z",
"updated_at": "2022-09-04T14:38:32.496847Z",
"structure_string": "Rb6 Fe2 O6\n1.0\n6.714635 0.011484 -0.859489\n-1.227353 6.126253 -2.756317\n0.009921 0.061442 6.828673\nRb Fe O\n6 2 6\ndirect\n0.000000 0.260843 0.739156 Rb\n0.000000 0.739157 0.260842 Rb\n0.500000 0.185812 0.814187 Rb\n0.500001 0.814186 0.185812 Rb\n0.344068 0.626237 0.626236 Rb\n0.655934 0.373762 0.373762 Rb\n0.854207 0.831330 0.831330 Fe\n0.145794 0.168668 0.168668 Fe\n0.266365 0.422008 0.154140 O\n0.733635 0.577990 0.845858 O\n0.154949 0.907232 0.907231 O\n0.266365 0.154140 0.422008 O\n0.733636 0.845858 0.577990 O\n0.845052 0.092767 0.092767 O\n",
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"volume": 282.2513756598494,
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"formula_anonymous": "AB3C3",
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"spacegroup": 12
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{
"id": "jvasp-117028",
"created_at": "2022-09-04T14:38:47.860877Z",
"updated_at": "2022-09-04T14:38:47.860893Z",
"structure_string": "Cr3 Cu2 Ni1 Se8\n1.0\n6.295559 0.000000 3.634742\n-4.197039 6.019431 0.000000\n-0.000000 0.000000 7.269485\nCr Cu Ni Se\n3 2 1 8\ndirect\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.500000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.247849 0.121774 0.126075 Cu\n0.752151 0.878226 0.873924 Cu\n0.500000 -0.000000 0.499999 Ni\n0.984106 0.726158 0.257946 Se\n0.978237 0.254115 0.260881 Se\n0.514997 0.254115 0.724120 Se\n0.514997 0.254115 0.260881 Se\n0.015894 0.273842 0.742053 Se\n0.021763 0.745884 0.739118 Se\n0.485003 0.745884 0.275879 Se\n0.485003 0.745884 0.739118 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.867742053536663,
"density_atomic": 0.050819998981742054,
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"formula_full": "Cr3 Cu2 Ni1 Se8",
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},
{
"id": "jvasp-116706",
"created_at": "2022-09-04T14:38:43.998609Z",
"updated_at": "2022-09-04T14:38:43.998625Z",
"structure_string": "Cr4 In1 Ag1 Se8\n1.0\n6.619830 0.000000 3.821961\n2.206610 6.241236 3.821961\n-0.000000 -0.000000 7.643921\nCr In Ag Se\n4 1 1 8\ndirect\n0.379082 0.379082 0.379082 Cr\n0.379082 0.862754 0.379081 Cr\n0.862753 0.379082 0.379082 Cr\n0.379082 0.379082 0.862753 Cr\n0.000000 0.000000 0.000000 In\n0.750000 0.750001 0.750000 Ag\n0.140307 0.140307 0.140307 Se\n0.140307 0.579077 0.140307 Se\n0.579077 0.140307 0.140307 Se\n0.140307 0.140307 0.579077 Se\n0.610986 0.610986 0.610985 Se\n0.610986 0.167044 0.610985 Se\n0.167044 0.610986 0.610985 Se\n0.610986 0.610986 0.167044 Se\n",
"nsites": 14,
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"density_atomic": 0.04432966038333518,
"volume": 315.81563853493924,
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"formula_full": "Cr4 In1 Ag1 Se8",
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"formula_anonymous": "ABC4D8",
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{
"id": "jvasp-59864",
"created_at": "2022-09-04T14:38:36.747622Z",
"updated_at": "2022-09-04T14:38:36.747647Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n6.467362 -0.011243 -3.481537\n-1.737459 6.288043 -3.374871\n-0.380929 -0.376185 7.325595\nMg Ti S\n2 4 8\ndirect\n-0.000000 0.500001 0.000001 Mg\n0.000001 -0.000000 0.499999 Mg\n0.376641 0.626641 0.749999 Ti\n0.623358 0.373359 0.249999 Ti\n0.500001 -0.000000 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.750638 0.764386 0.513778 S\n0.750608 0.236860 0.986221 S\n0.233494 0.239519 0.993958 S\n0.249361 0.235613 0.486221 S\n0.254439 0.760464 0.493958 S\n0.249391 0.763140 0.013779 S\n0.745559 0.239534 0.506039 S\n0.766505 0.760481 0.006040 S\n",
"nsites": 14,
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],
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"density_atomic": 0.050192324730823384,
"volume": 278.9271083792324,
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"formula_full": "Mg2 Ti4 S8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-59877",
"created_at": "2022-09-04T14:38:36.813402Z",
"updated_at": "2022-09-04T14:38:36.813423Z",
"structure_string": "Li2 V4 S8\n1.0\n6.245671 0.000000 -3.279057\n-1.721547 6.003723 -3.279057\n-0.287197 -0.381123 7.040616\nLi V S\n2 4 8\ndirect\n0.375000 0.625001 0.750000 Li\n0.624999 0.375000 0.250000 Li\n-0.000000 0.500001 0.000001 V\n0.000001 0.000000 0.500000 V\n0.500001 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.758142 0.774119 0.516285 S\n0.757832 0.241859 0.983715 S\n0.225882 0.241859 0.983715 S\n0.241857 0.225882 0.483714 S\n0.241856 0.757831 0.483713 S\n0.242167 0.758142 0.016285 S\n0.758142 0.242168 0.516285 S\n0.774117 0.758142 0.016284 S\n",
"nsites": 14,
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],
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"volume": 248.39319794629915,
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},
{
"id": "jvasp-119538",
"created_at": "2022-09-04T14:38:48.623059Z",
"updated_at": "2022-09-04T14:38:48.623076Z",
"structure_string": "Li2 Mg1 Mn3 O8\n1.0\n5.014795 0.004081 3.052660\n1.717556 4.711488 3.052669\n0.005875 0.004104 5.870840\nLi Mg Mn O\n2 1 3 8\ndirect\n0.116894 0.116895 0.116895 Li\n0.883106 0.883105 0.883105 Li\n0.500001 0.500000 0.499999 Mg\n0.500001 0.499999 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.499999 0.500001 Mn\n0.262609 0.262609 0.262610 O\n0.710338 0.252745 0.252743 O\n0.252745 0.710338 0.252744 O\n0.252745 0.252744 0.710338 O\n0.747257 0.747256 0.289662 O\n0.747255 0.289663 0.747256 O\n0.289663 0.747255 0.747256 O\n0.737391 0.737390 0.737391 O\n",
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],
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"volume": 138.544313009287,
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"formula_full": "Li2 Mg1 Mn3 O8",
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{
"id": "jvasp-119220",
"created_at": "2022-09-04T14:38:36.623616Z",
"updated_at": "2022-09-04T14:38:36.623634Z",
"structure_string": "Ce4 Mg2 S8\n1.0\n6.836658 0.000181 -2.669190\n-3.190006 6.046797 -2.669190\n-0.000109 -0.000181 7.339242\nCe Mg S\n4 2 8\ndirect\n0.875000 0.751673 0.376673 Ce\n0.501673 0.125000 0.876673 Ce\n0.375000 0.498327 0.623327 Ce\n0.248327 0.625000 0.123327 Ce\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.504321 0.376040 0.267705 S\n0.763384 0.495679 0.871719 S\n0.108335 0.236616 0.732295 S\n0.623960 0.891665 0.128281 S\n0.245679 0.013384 0.371719 S\n0.986616 0.358335 0.232295 S\n0.641665 0.873960 0.628281 S\n0.126040 0.754322 0.767705 S\n",
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{
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"created_at": "2022-09-04T14:38:32.837989Z",
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"structure_string": "Li2 Fe3 Cu1 O8\n1.0\n5.850943 0.121731 0.086077\n3.030894 5.006200 0.086077\n3.030894 1.749888 4.691198\nLi Fe Cu O\n2 3 1 8\ndirect\n0.124263 0.124263 0.124263 Li\n0.875735 0.875737 0.875739 Li\n-0.000001 0.500000 0.500001 Fe\n0.499999 -0.000000 0.500001 Fe\n0.499999 0.500000 0.000001 Fe\n0.499999 0.500000 0.500001 Cu\n0.263229 0.263230 0.263231 O\n0.252306 0.252307 0.712238 O\n0.252306 0.712238 0.252308 O\n0.712237 0.252306 0.252308 O\n0.287761 0.747693 0.747694 O\n0.747692 0.287762 0.747694 O\n0.747692 0.747693 0.287764 O\n0.736768 0.736770 0.736771 O\n",
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{
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"created_at": "2022-09-04T14:38:43.538800Z",
"updated_at": "2022-09-04T14:38:43.538828Z",
"structure_string": "As2 H2 Pb2 O8\n1.0\n6.676929 -0.000000 0.000000\n0.000000 4.895341 0.401755\n-0.000000 -0.081907 5.876998\nAs H Pb O\n2 2 2 8\ndirect\n0.796541 0.509202 0.258654 As\n0.203459 0.509202 0.758655 As\n0.523003 0.477712 0.016069 H\n0.476997 0.477711 0.516069 H\n0.215143 0.995482 0.236872 Pb\n0.784857 0.995482 0.736872 Pb\n0.929661 0.247542 0.393288 O\n0.933970 0.744847 0.095758 O\n0.066030 0.744847 0.595758 O\n0.070339 0.247542 0.893288 O\n0.637347 0.342484 0.069379 O\n0.640879 0.666730 0.441976 O\n0.359122 0.666730 0.941976 O\n0.362653 0.342483 0.569380 O\n",
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{
"id": "jvasp-116664",
"created_at": "2022-09-04T14:38:44.139112Z",
"updated_at": "2022-09-04T14:38:44.139136Z",
"structure_string": "Nd2 Sm6 Sb6\n1.0\n7.684125 0.001280 2.716506\n-3.849796 6.650177 2.716506\n0.000085 0.000148 8.139279\nNd Sm Sb\n2 6 6\ndirect\n0.500780 0.642226 0.999577 Nd\n0.642226 0.500780 0.499577 Nd\n0.143738 0.500173 0.498969 Sm\n0.999260 0.998663 0.858160 Sm\n0.358595 0.857271 0.643329 Sm\n0.500174 0.143738 0.998969 Sm\n0.998663 0.999260 0.358160 Sm\n0.857270 0.358595 0.143329 Sm\n0.625143 0.878863 0.248893 Sb\n0.878864 0.625143 0.748892 Sb\n0.372176 0.245394 0.376823 Sb\n0.126027 0.751698 0.124254 Sb\n0.751698 0.126027 0.624254 Sb\n0.245394 0.372176 0.876823 Sb\n",
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}
]
}