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{
"id": "jvasp-29871",
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"structure_string": "Mn1 Re2 O8\n1.0\n5.587985 -0.000000 0.000000\n-2.793992 4.839338 0.000000\n0.000000 0.000000 5.972375\nMn Re O\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.280933 Re\n0.666667 0.333333 0.719066 Re\n0.666667 0.333333 0.425853 O\n0.333333 0.666667 0.574147 O\n0.838909 0.160959 0.819570 O\n0.160959 0.322050 0.180430 O\n0.677950 0.838910 0.180430 O\n0.161091 0.839042 0.180430 O\n0.839041 0.677950 0.819570 O\n0.322050 0.161090 0.819570 O\n",
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{
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"structure_string": "Nd1 Ni2 Sb2\n1.0\n4.061625 -0.000000 -1.615829\n-0.642823 4.010433 -1.615829\n0.106295 0.124689 6.179847\nNd Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750001 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.363940 0.363940 0.727881 Sb\n0.636061 0.636059 0.272119 Sb\n",
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{
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"created_at": "2022-09-04T14:36:51.417228Z",
"updated_at": "2022-09-04T14:36:51.417256Z",
"structure_string": "Pr2 Co1 Ge3\n1.0\n4.254512 -0.000000 0.000000\n-2.127256 3.684515 0.000000\n0.000000 0.000000 8.383547\nPr Co Ge\n2 1 3\ndirect\n0.333333 0.666668 0.233638 Pr\n0.333333 0.666668 0.766363 Pr\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Ge\n0.666666 0.333334 -0.000000 Ge\n0.666666 0.333334 0.500000 Ge\n",
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"elements": [
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"formula_full": "Pr2 Co1 Ge3",
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{
"id": "jvasp-102667",
"created_at": "2022-09-04T14:36:51.424172Z",
"updated_at": "2022-09-04T14:36:51.424193Z",
"structure_string": "Th2 Si3 Ir1\n1.0\n4.077228 -0.015865 -6.566246\n-0.311526 3.959645 -6.630519\n-0.001961 0.015865 7.729125\nTh Si Ir\n2 3 1\ndirect\n0.751514 0.251513 0.499999 Th\n0.001256 0.001256 -0.000000 Th\n0.583718 0.583717 -0.000002 Si\n0.331681 0.831680 0.499998 Si\n0.416756 0.416756 -0.000001 Si\n0.165076 0.665076 0.499999 Ir\n",
"nsites": 6,
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"elements": [
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"volume": 125.1538529469624,
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"formula_full": "Th2 Si3 Ir1",
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"formula_anonymous": "AB2C3",
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"spacegroup": 44
},
{
"id": "jvasp-104757",
"created_at": "2022-09-04T14:36:51.434997Z",
"updated_at": "2022-09-04T14:36:51.435033Z",
"structure_string": "Ca1 Tm2 Te4\n1.0\n4.349843 0.000000 0.000000\n-0.000000 7.082466 2.278315\n0.000000 0.020579 7.650680\nCa Tm Te\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.500000 0.761462 0.244852 Te\n0.000000 0.252429 0.239151 Te\n0.500000 0.238538 0.755148 Te\n0.000000 0.747572 0.760849 Te\n",
"nsites": 7,
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"elements": [
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"density": 6.263964422157927,
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"volume": 235.49526077545465,
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"formula_full": "Ca1 Tm2 Te4",
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"spacegroup": 10
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{
"id": "jvasp-104794",
"created_at": "2022-09-04T14:36:51.437110Z",
"updated_at": "2022-09-04T14:36:51.437126Z",
"structure_string": "Fe2 Pt2 O4\n1.0\n2.822179 -0.000714 -0.000336\n0.001010 4.709607 -1.323746\n0.000708 0.079879 6.314191\nFe Pt O\n2 2 4\ndirect\n0.500001 0.000001 0.500000 Fe\n1.000000 0.500001 0.499999 Fe\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 -0.000000 Pt\n-0.000002 0.110937 0.332586 O\n0.499998 0.610937 0.332586 O\n0.000004 0.889064 0.667413 O\n0.500004 0.389064 0.667413 O\n",
"nsites": 8,
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"O"
],
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"density": 11.156455240279783,
"density_atomic": 0.09498641542163397,
"volume": 84.2225697694655,
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"formula_full": "Fe2 Pt2 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
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{
"id": "jvasp-105451",
"created_at": "2022-09-04T14:36:51.464623Z",
"updated_at": "2022-09-04T14:36:51.464649Z",
"structure_string": "Mn4 As2 P2\n1.0\n3.322981 0.000000 0.000000\n0.000000 5.353403 0.000000\n-0.000000 0.000000 5.971463\nMn As P\n4 2 2\ndirect\n0.500000 0.494130 0.049958 Mn\n0.500000 0.994129 0.950041 Mn\n-0.000000 0.496547 0.437528 Mn\n-0.000000 0.996547 0.562472 Mn\n0.500000 0.306505 0.672876 As\n0.500000 0.806505 0.327124 As\n-0.000000 0.702818 0.832114 P\n-0.000000 0.202818 0.167886 P\n",
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"As",
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"density": 6.745816688711239,
"density_atomic": 0.07530979150034188,
"volume": 106.22788671462041,
"volume_molar": 7.996491080409726,
"formula_full": "Mn4 As2 P2",
"formula_reduced": "Mn2AsP",
"formula_anonymous": "ABC2",
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"spacegroup": 26
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{
"id": "jvasp-12287",
"created_at": "2022-09-04T14:36:51.481707Z",
"updated_at": "2022-09-04T14:36:51.481737Z",
"structure_string": "Zr4 Mn4 Ge4\n1.0\n3.754457 0.000000 0.000000\n-0.000000 6.709582 0.000000\n0.000000 0.000000 7.832930\nZr Mn Ge\n4 4 4\ndirect\n0.250000 0.533808 0.680169 Zr\n0.250000 0.033808 0.819831 Zr\n0.750001 0.966191 0.180169 Zr\n0.750001 0.466192 0.319831 Zr\n0.750001 0.866143 0.563608 Mn\n0.250000 0.133857 0.436392 Mn\n0.750001 0.366143 0.936392 Mn\n0.250000 0.633856 0.063608 Mn\n0.750001 0.737061 0.876949 Ge\n0.250000 0.762939 0.376949 Ge\n0.250000 0.262939 0.123051 Ge\n0.750001 0.237061 0.623051 Ge\n",
"nsites": 12,
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],
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"density": 7.365353921702076,
"density_atomic": 0.06081551670922837,
"volume": 197.31806370032987,
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"formula_full": "Zr4 Mn4 Ge4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-45399",
"created_at": "2022-09-04T14:36:51.489999Z",
"updated_at": "2022-09-04T14:36:51.490012Z",
"structure_string": "Sr4 P4 S12\n1.0\n0.000000 6.684582 0.008852\n7.579378 0.000000 0.000000\n0.000000 -6.387342 -9.434799\nSr P S\n4 4 12\ndirect\n0.708493 0.611762 0.749674 Sr\n0.291507 0.111761 0.750326 Sr\n0.291507 0.388239 0.250326 Sr\n0.708493 0.888239 0.249674 Sr\n0.370744 0.608818 0.933869 P\n0.629257 0.108818 0.566131 P\n0.629256 0.391182 0.066131 P\n0.370744 0.891182 0.433869 P\n0.782594 0.308222 0.963081 S\n0.217406 0.808222 0.536920 S\n0.137746 0.504111 0.738427 S\n0.862254 0.004111 0.761573 S\n0.862254 0.495889 0.261573 S\n0.405512 0.199643 0.057034 S\n0.594488 0.800357 0.942967 S\n0.405512 0.300357 0.557034 S\n0.782594 0.191778 0.463081 S\n0.594488 0.699643 0.442967 S\n0.137746 0.995889 0.238427 S\n0.217406 0.691778 0.036919 S\n",
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{
"id": "jvasp-106615",
"created_at": "2022-09-04T14:36:51.504957Z",
"updated_at": "2022-09-04T14:36:51.504979Z",
"structure_string": "Tm2 Cu1 Rh1\n1.0\n4.142669 -0.000000 2.391771\n1.380890 3.905745 2.391771\n-0.000000 -0.000000 4.783542\nTm Cu Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750001 0.749999 Tm\n0.500000 0.500001 0.499999 Cu\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "jvasp-27509",
"created_at": "2022-09-04T14:36:51.511023Z",
"updated_at": "2022-09-04T14:36:51.511054Z",
"structure_string": "Er6 Ga2 S12\n1.0\n6.403530 0.000000 0.000000\n0.000000 8.221038 -1.871063\n0.000000 0.086312 8.430830\nEr Ga S\n6 2 12\ndirect\n0.745579 0.283523 0.085732 Er\n0.745579 0.914269 0.716477 Er\n0.245579 0.085731 0.283523 Er\n0.837628 0.402812 0.597188 Er\n0.337628 0.597188 0.402812 Er\n0.245579 0.716477 0.914269 Er\n0.212280 0.201874 0.798126 Ga\n0.712280 0.798126 0.201874 Ga\n0.028140 0.100956 0.564701 S\n0.528140 0.899044 0.435300 S\n0.063085 0.039354 0.960645 S\n0.543043 0.630571 0.694946 S\n0.043043 0.369429 0.305055 S\n0.543043 0.305054 0.369429 S\n0.043043 0.694946 0.630571 S\n0.566083 0.218719 0.781281 S\n0.066083 0.781281 0.218720 S\n0.563085 0.960645 0.039355 S\n0.528140 0.564701 0.100956 S\n0.028140 0.435299 0.899044 S\n",
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"density": 5.702729038868788,
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"volume": 444.8639165351933,
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{
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"created_at": "2022-09-04T14:36:51.514232Z",
"updated_at": "2022-09-04T14:36:51.514250Z",
"structure_string": "Cr6 C3 N1\n1.0\n4.815312 0.004652 0.103602\n4.001284 2.678988 0.103602\n0.070834 0.021561 6.906578\nCr C N\n6 3 1\ndirect\n0.598187 0.598188 0.241202 Cr\n0.401811 0.401811 0.758797 Cr\n0.858987 0.858988 0.437723 Cr\n0.141011 0.141011 0.562277 Cr\n0.851784 0.851785 0.080315 Cr\n0.148214 0.148215 0.919685 Cr\n0.499999 0.500000 0.500000 C\n0.247155 0.247155 0.261925 C\n0.752843 0.752845 0.738074 C\n0.499999 0.500000 -0.000000 N\n",
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