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{
"id": "jvasp-74399",
"created_at": "2022-09-04T14:35:52.002953Z",
"updated_at": "2022-09-04T14:35:52.002974Z",
"structure_string": "Be1 Pt1 Br2\n1.0\n-2.375312 2.375312 3.357200\n2.375312 -2.375312 3.357200\n2.375312 2.375312 -3.357200\nBe Pt Br\n1 1 2\ndirect\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Pt\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n",
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{
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"created_at": "2022-09-04T14:36:45.694041Z",
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"structure_string": "Li2 Mn1 F4\n1.0\n3.804156 -0.007326 -3.703398\n-0.682801 3.742385 -3.703398\n0.006122 0.007326 5.309118\nLi Mn F\n2 1 4\ndirect\n0.250000 0.749999 0.499999 Li\n0.750000 0.249999 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.760174 0.760171 -0.000001 F\n0.239827 0.239827 -0.000000 F\n-0.000000 0.500000 0.500000 F\n0.500000 -0.000000 0.500000 F\n",
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"volume": 75.76406912141624,
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"formula_full": "Li2 Mn1 F4",
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{
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"structure_string": "Sm1 B1 Rh3\n1.0\n4.231346 0.000000 -0.000000\n-0.000000 4.231346 -0.000000\n0.000000 0.000000 4.231346\nSm B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
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"density": 10.299292006730075,
"density_atomic": 0.06599854881679706,
"volume": 75.75924152331463,
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"formula_full": "Sm1 B1 Rh3",
"formula_reduced": "SmBRh3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-104589",
"created_at": "2022-09-04T14:36:48.513282Z",
"updated_at": "2022-09-04T14:36:48.513312Z",
"structure_string": "Li1 Ac1 Rh2\n1.0\n4.113185 -0.000000 2.374748\n1.371062 3.877948 2.374748\n-0.000000 -0.000000 4.749497\nLi Ac Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.500000 0.500001 Ac\n0.749999 0.750000 0.750001 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.638935596100279,
"density_atomic": 0.05279978438424402,
"volume": 75.75788512488016,
"volume_molar": 11.405616197548463,
"formula_full": "Li1 Ac1 Rh2",
"formula_reduced": "LiAcRh2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-8278",
"created_at": "2022-09-04T14:37:03.339508Z",
"updated_at": "2022-09-04T14:37:03.339533Z",
"structure_string": "Mo2 N4\n1.0\n3.501072 -0.000000 1.407060\n0.665517 4.367640 3.403294\n-0.237454 1.102455 5.650082\nMo N\n2 4\ndirect\n0.380373 0.933374 0.305882 Mo\n0.619628 0.066628 0.694116 Mo\n0.171761 0.055483 0.600997 N\n0.828240 0.944519 0.399001 N\n0.416615 0.336609 0.830161 N\n0.583386 0.663393 0.169836 N\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.07920427526056897,
"volume": 75.75348654174275,
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"formula_full": "Mo2 N4",
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"spacegroup": 12
},
{
"id": "jvasp-14107",
"created_at": "2022-09-04T14:35:52.954981Z",
"updated_at": "2022-09-04T14:35:52.955002Z",
"structure_string": "Cu1 Br2\n1.0\n3.370698 -0.000000 0.955429\n1.700430 3.638886 0.424511\n0.064036 -0.212612 6.197609\nCu Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.253476 0.243389 0.249659 Br\n0.746525 0.756613 0.750341 Br\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.039602141517181624,
"volume": 75.75347910663953,
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"formula_full": "Cu1 Br2",
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"spacegroup": 12
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{
"id": "jvasp-67722",
"created_at": "2022-09-04T14:35:43.393899Z",
"updated_at": "2022-09-04T14:35:43.393924Z",
"structure_string": "Zr1 Be1 Fe4\n1.0\n-0.000000 3.358303 3.358303\n3.358303 -0.000000 3.358303\n3.358303 3.358303 -0.000000\nZr Be Fe\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Be\n0.120783 0.626405 0.626405 Fe\n0.626405 0.626405 0.626405 Fe\n0.626405 0.120783 0.626405 Fe\n0.626405 0.626405 0.120783 Fe\n",
"nsites": 6,
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"elements": [
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"formula_full": "Zr1 Be1 Fe4",
"formula_reduced": "ZrBeFe4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-91950",
"created_at": "2022-09-04T14:35:46.370247Z",
"updated_at": "2022-09-04T14:35:46.370273Z",
"structure_string": "Mg3 Cu1 O4\n1.0\n4.231148 0.000000 0.000000\n0.000000 4.231148 0.000000\n-0.000000 -0.000000 4.231148\nMg Cu O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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"density_atomic": 0.10561250338741607,
"volume": 75.74860687331473,
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"formula_full": "Mg3 Cu1 O4",
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"spacegroup": 221
},
{
"id": "jvasp-79868",
"created_at": "2022-09-04T14:37:18.338227Z",
"updated_at": "2022-09-04T14:37:18.338248Z",
"structure_string": "Pm1 Cd1 Rh2\n1.0\n-0.000000 3.358219 3.358219\n3.358219 0.000000 3.358219\n3.358219 3.358219 0.000000\nPm Cd Rh\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Pm\n0.249999 0.249999 0.249999 Cd\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"density": 10.155030587194346,
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"spacegroup": 225
},
{
"id": "jvasp-1573",
"created_at": "2022-09-04T14:36:53.676495Z",
"updated_at": "2022-09-04T14:36:53.676525Z",
"structure_string": "Rb1 Nd1 O2\n1.0\n3.521425 -0.001438 5.909673\n1.626125 3.123484 5.909673\n-0.002372 -0.001438 6.879292\nRb Nd O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500002 0.499999 0.499999 Nd\n0.772186 0.772181 0.772181 O\n0.227818 0.227816 0.227816 O\n",
"nsites": 4,
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],
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},
{
"id": "jvasp-102186",
"created_at": "2022-09-04T14:36:43.337910Z",
"updated_at": "2022-09-04T14:36:43.337926Z",
"structure_string": "Pr1 Mn1 In1\n1.0\n4.798188 -0.000000 0.000000\n-2.399094 4.155353 -0.000000\n-0.000000 0.000000 3.798448\nPr Mn In\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Pr\n0.666667 0.333333 0.500000 Mn\n0.000000 0.000000 0.500000 In\n",
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},
{
"id": "jvasp-108812",
"created_at": "2022-09-04T14:38:27.580442Z",
"updated_at": "2022-09-04T14:38:27.580454Z",
"structure_string": "Ag2 Te1\n1.0\n4.175332 -0.047292 -2.102868\n-1.604262 3.855124 -2.102868\n0.031931 0.047292 4.674873\nAg Te\n2 1\ndirect\n0.749999 0.250000 0.499999 Ag\n0.250000 0.749999 0.499999 Ag\n0.000000 0.000000 0.000000 Te\n",
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]
}