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{
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{
"id": "jvasp-98027",
"created_at": "2022-09-04T14:35:45.969529Z",
"updated_at": "2022-09-04T14:35:45.969554Z",
"structure_string": "Li3 B3 Pt9\n1.0\n9.336740 0.000000 0.000000\n-4.668370 8.085854 -0.000000\n-0.000000 0.000000 2.808512\nLi B Pt\n3 3 9\ndirect\n-0.000000 0.362203 0.000000 Li\n0.637797 0.637797 0.000000 Li\n0.362203 -0.000000 0.000000 Li\n0.000000 0.000000 0.500000 B\n0.666667 0.333333 0.000000 B\n0.333333 0.666666 0.000000 B\n0.681804 0.165137 0.500000 Pt\n0.483334 0.318196 0.500000 Pt\n0.834862 0.516666 0.500000 Pt\n0.165137 0.681803 0.500000 Pt\n0.318196 0.483334 0.500000 Pt\n0.516666 0.834862 0.500000 Pt\n-0.000000 0.822601 0.000000 Pt\n0.177399 0.177399 0.000000 Pt\n0.822601 -0.000000 0.000000 Pt\n",
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{
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"structure_string": "Ti1 Co2 Ge1\n1.0\n3.573217 0.000000 2.062997\n1.191072 3.368862 2.062997\n0.000000 0.000000 4.125996\nTi Co Ge\n1 2 1\ndirect\n0.500000 0.500000 0.500001 Ti\n0.750000 0.750000 0.750002 Co\n0.250000 0.250000 0.250001 Co\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "jvasp-15819",
"created_at": "2022-09-04T14:36:05.692933Z",
"updated_at": "2022-09-04T14:36:05.692962Z",
"structure_string": "Nb2 P2 Se2\n1.0\n3.403613 -0.000000 -0.890045\n-0.450311 4.552298 -1.722033\n-0.000045 0.005925 6.952705\nNb P Se\n2 2 2\ndirect\n0.883446 0.383447 0.766894 Nb\n0.116552 0.616552 0.233105 Nb\n0.500000 0.765238 0.000000 P\n0.500000 0.234762 -0.000000 P\n0.212856 0.212857 0.425713 Se\n0.787142 0.787143 0.574285 Se\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.055677249978996514,
"volume": 107.76394312332988,
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"formula_full": "Nb2 P2 Se2",
"formula_reduced": "NbPSe",
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"spacegroup": 71
},
{
"id": "jvasp-68596",
"created_at": "2022-09-04T14:35:51.984296Z",
"updated_at": "2022-09-04T14:35:51.984322Z",
"structure_string": "Ta1 Be2 Br1\n1.0\n3.316028 0.000000 -0.000000\n0.000000 3.316028 -0.000000\n0.000000 0.000000 5.859583\nTa Be Br\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.670220 Be\n0.000000 0.000000 0.329780 Be\n0.500000 0.500000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.06208074256121722,
"volume": 64.43221899376668,
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"formula_full": "Ta1 Be2 Br1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-74830",
"created_at": "2022-09-04T14:35:48.831171Z",
"updated_at": "2022-09-04T14:35:48.831192Z",
"structure_string": "Mn1 Be2 P1\n1.0\n2.902406 0.000000 0.000000\n0.000000 2.902406 -0.000000\n0.000000 -0.000000 4.611027\nMn Be P\n1 2 1\ndirect\n0.000000 0.000000 0.511890 Mn\n0.000000 0.000000 0.013487 Be\n0.500001 0.500001 0.230841 Be\n0.500001 0.500001 0.743783 P\n",
"nsites": 4,
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"density": 4.443260944174751,
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"volume": 38.84310972205869,
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"formula_full": "Mn1 Be2 P1",
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"spacegroup": 99
},
{
"id": "jvasp-11034",
"created_at": "2022-09-04T14:37:18.675436Z",
"updated_at": "2022-09-04T14:37:18.675453Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n2.881832 -0.000029 0.591194\n1.310795 7.195485 0.930457\n0.013327 0.595562 7.255665\nMg Cr O\n2 4 8\ndirect\n0.321100 0.154668 0.203232 Mg\n0.674362 0.822380 0.829003 Mg\n0.630731 0.172829 0.565810 Cr\n0.139385 0.519714 0.201630 Cr\n0.856086 0.457335 0.830598 Cr\n0.364732 0.804218 0.466419 Cr\n0.862941 0.668740 0.605488 O\n0.459298 0.299964 0.781563 O\n0.536172 0.677086 0.250663 O\n0.132521 0.308309 0.426745 O\n0.165517 0.984168 0.684908 O\n0.775835 0.344082 0.104355 O\n0.829948 0.992881 0.347322 O\n0.219636 0.632964 0.927876 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cr-Mg-O",
"density": 4.278531166020768,
"density_atomic": 0.09379422561457565,
"volume": 149.26292006002123,
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"formula_full": "Mg2 Cr4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
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{
"id": "jvasp-48261",
"created_at": "2022-09-04T14:36:13.788488Z",
"updated_at": "2022-09-04T14:36:13.788516Z",
"structure_string": "Li3 Fe3 O8\n1.0\n5.634816 -0.001822 -0.003520\n-2.815808 4.880844 0.001443\n-2.814958 -1.625490 4.774720\nLi Fe O\n3 3 8\ndirect\n0.000580 0.000373 0.000926 Li\n0.241574 0.620858 0.862412 Li\n0.759590 0.379889 0.139444 Li\n0.500585 0.500376 0.500928 Fe\n0.500585 0.000374 0.500928 Fe\n0.000580 0.000373 0.500929 Fe\n0.502398 0.751288 0.712946 O\n0.961655 0.751254 0.712900 O\n0.961674 0.210568 0.712934 O\n0.477134 0.238658 0.715774 O\n0.498764 0.249458 0.288906 O\n0.039507 0.249492 0.288951 O\n0.039487 0.790177 0.288918 O\n0.524034 0.762091 0.286086 O\n",
"nsites": 14,
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"elements": [
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"density": 4.00266583090121,
"density_atomic": 0.10667337608775028,
"volume": 131.24174478628575,
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"formula_full": "Li3 Fe3 O8",
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"formula_anonymous": "A3B3C8",
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"spacegroup": 166
},
{
"id": "jvasp-120754",
"created_at": "2022-09-04T14:38:49.404108Z",
"updated_at": "2022-09-04T14:38:49.404133Z",
"structure_string": "Fe10 O14 F6\n1.0\n4.423078 0.009817 0.004475\n0.221604 4.479054 0.007492\n-0.004157 -0.073226 14.379554\nFe O F\n10 14 6\ndirect\n0.002464 0.003692 0.985335 Fe\n0.506290 0.502757 0.097962 Fe\n0.525298 0.545465 0.693574 Fe\n0.469387 0.471105 0.501289 Fe\n0.493182 0.506334 0.903355 Fe\n0.474189 0.475668 0.302673 Fe\n0.012972 0.014607 0.403272 Fe\n-0.001780 0.005108 0.602044 Fe\n0.014135 0.970590 0.804844 Fe\n0.010359 0.009577 0.207018 Fe\n0.711016 0.310290 -0.001093 O\n0.808236 0.822717 0.700683 O\n0.791987 0.805083 0.896714 O\n0.697574 0.307307 0.201424 O\n0.692634 0.299546 0.402690 O\n0.701559 0.312027 0.599287 O\n0.297282 0.687459 0.200959 O\n0.306479 0.681839 0.798524 O\n0.293693 0.697986 0.599718 O\n0.291565 0.697187 -0.001923 O\n0.197162 0.187424 0.305982 O\n0.193201 0.186272 0.501871 O\n0.214278 0.193166 0.896470 O\n0.286635 0.685704 0.402706 O\n0.807188 0.824903 0.094957 F\n0.213390 0.195550 0.700921 F\n0.200186 0.185580 0.091791 F\n0.717802 0.312027 0.798093 F\n0.788551 0.806176 0.502416 F\n0.783072 0.796837 0.306441 F\n",
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},
{
"id": "jvasp-107303",
"created_at": "2022-09-04T14:36:53.074084Z",
"updated_at": "2022-09-04T14:36:53.074102Z",
"structure_string": "Nb3 Si3 Ge3\n1.0\n4.936035 -0.000000 0.000000\n-2.468018 4.274732 0.000000\n0.000000 0.000000 6.740194\nNb Si Ge\n3 3 3\ndirect\n0.004035 0.502017 0.500000 Nb\n0.497982 0.502017 0.166667 Nb\n0.497982 0.995964 0.833333 Nb\n0.676232 0.838115 0.500000 Si\n0.161884 0.838115 0.166667 Si\n0.161884 0.323768 0.833333 Si\n0.324551 0.162275 0.500000 Ge\n0.837725 0.162275 0.166667 Ge\n0.837725 0.675449 0.833333 Ge\n",
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"density": 6.782467083215869,
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"volume": 142.21962185775175,
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"formula_full": "Nb3 Si3 Ge3",
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"spacegroup": 153
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{
"id": "jvasp-107733",
"created_at": "2022-09-04T14:38:47.796228Z",
"updated_at": "2022-09-04T14:38:47.796256Z",
"structure_string": "V1 Fe2 Se4\n1.0\n5.965658 -0.026004 2.833372\n5.004599 3.247114 2.833372\n-0.021525 -0.006320 6.048120\nV Fe Se\n1 2 4\ndirect\n0.755750 0.755750 0.185733 V\n0.502409 0.502409 0.497974 Fe\n0.240433 0.240434 0.816894 Fe\n0.860151 0.860151 0.486984 Se\n0.140232 0.140233 0.527626 Se\n0.392762 0.392763 0.938266 Se\n0.608261 0.608261 0.046523 Se\n",
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{
"id": "jvasp-43719",
"created_at": "2022-09-04T14:38:12.847728Z",
"updated_at": "2022-09-04T14:38:12.847741Z",
"structure_string": "Mn6 O8 F4\n1.0\n5.416547 -0.053307 0.034853\n1.299749 5.269911 0.028314\n1.933524 1.436824 6.434335\nMn O F\n6 8 4\ndirect\n0.500001 0.500000 -0.000001 Mn\n0.189874 0.140170 0.832106 Mn\n0.500000 0.499999 0.499999 Mn\n0.197367 0.158106 0.321113 Mn\n0.802634 0.841893 0.678885 Mn\n0.810127 0.859829 0.167892 Mn\n0.536225 0.147751 0.158952 O\n0.463776 0.852248 0.841046 O\n0.288324 0.244911 0.537657 O\n0.588488 0.615289 0.204073 O\n0.070286 0.067243 0.128247 O\n0.411513 0.384710 0.795926 O\n0.711677 0.755088 0.462341 O\n0.929715 0.932756 0.871751 O\n0.831164 0.212607 0.484040 F\n0.898333 0.433898 0.831134 F\n0.168837 0.787392 0.515958 F\n0.101668 0.566101 0.168865 F\n",
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{
"id": "jvasp-10851",
"created_at": "2022-09-04T14:38:14.425873Z",
"updated_at": "2022-09-04T14:38:14.425898Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n5.863870 -0.076401 0.065317\n2.865771 5.116461 0.065317\n2.963211 1.710811 4.838905\nMg Cr O\n2 4 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.129424 0.129424 0.120576 Cr\n0.500000 0.500000 0.000001 Cr\n0.500000 0.500000 0.500000 Cr\n0.870575 0.870575 0.879425 Cr\n0.256396 0.256396 0.255967 O\n0.256396 0.256396 0.731240 O\n0.277681 0.730802 0.245759 O\n0.730802 0.277681 0.245759 O\n0.269198 0.722318 0.754241 O\n0.722318 0.269198 0.754241 O\n0.743603 0.743603 0.268760 O\n0.743603 0.743604 0.744033 O\n",
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"spacegroup": 74
}
]
}