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{
"id": "jvasp-116561",
"created_at": "2022-09-04T14:38:43.894452Z",
"updated_at": "2022-09-04T14:38:43.894474Z",
"structure_string": "Ce6 Mg23 Sn1\n1.0\n8.859053 0.000000 5.114777\n2.953018 8.352395 5.114777\n-0.000000 -0.000000 10.229553\nCe Mg Sn\n6 23 1\ndirect\n0.781293 0.781293 0.218707 Ce\n0.218707 0.781293 0.218707 Ce\n0.781293 0.218707 0.218707 Ce\n0.218707 0.218707 0.781293 Ce\n0.781293 0.218707 0.781293 Ce\n0.218707 0.781293 0.781293 Ce\n0.376939 0.869181 0.376939 Mg\n0.869181 0.376940 0.376940 Mg\n0.376939 0.376940 0.376939 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.376939 0.376940 0.869181 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.623060 0.623061 0.623061 Mg\n0.623060 0.623061 0.130820 Mg\n0.623060 0.130819 0.623061 Mg\n0.500000 0.500000 0.500000 Mg\n0.166481 0.166481 0.166481 Mg\n0.500555 0.166481 0.166482 Mg\n0.166481 0.500555 0.166481 Mg\n0.166481 0.166481 0.500555 Mg\n0.833518 0.833519 0.833519 Mg\n0.499445 0.833519 0.833519 Mg\n0.833518 0.499445 0.833519 Mg\n0.833518 0.833519 0.499445 Mg\n0.130819 0.623061 0.623060 Mg\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Ga1 I1\n1.0\n5.376953 -0.000000 -0.000000\n-2.688477 4.656578 -0.000000\n-0.000000 0.000000 4.405441\nGa I\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.000000 I\n",
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"elements": [
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"density": 2.9600617911093505,
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"volume": 110.30431745796542,
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"formula_full": "Ga1 I1",
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"spacegroup": 187
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{
"id": "jvasp-114806",
"created_at": "2022-09-04T14:38:43.893442Z",
"updated_at": "2022-09-04T14:38:43.893479Z",
"structure_string": "Pt1 S1 Cl2\n1.0\n3.754992 0.000000 0.000000\n0.000000 3.754992 -0.000000\n0.000000 -0.000000 5.432881\nPt S Cl\n1 1 2\ndirect\n0.500000 0.500000 0.502429 Pt\n0.000000 0.000000 0.002492 S\n0.000000 0.000000 0.502506 Cl\n0.500000 0.500000 0.002573 Cl\n",
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"elements": [
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"density": 6.460963454350075,
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"volume": 76.60343151488223,
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"formula_full": "Pt1 S1 Cl2",
"formula_reduced": "PtSCl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.34449738375,
"spacegroup": 123
},
{
"id": "jvasp-113995",
"created_at": "2022-09-04T14:38:43.883273Z",
"updated_at": "2022-09-04T14:38:43.883307Z",
"structure_string": "Cu1 B1 O4\n1.0\n-2.555207 2.555208 2.348508\n2.555207 -2.555208 2.348508\n2.555208 2.555207 -2.348508\nCu B O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 B\n0.618670 0.081061 0.812058 O\n0.193389 0.381330 0.462392 O\n0.269004 0.806611 0.187942 O\n-0.081062 0.730996 0.537607 O\n",
"nsites": 6,
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"elements": [
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],
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"volume": 61.33443687825452,
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"formula_full": "Cu1 B1 O4",
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"spacegroup": 82
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{
"id": "jvasp-112087",
"created_at": "2022-09-04T14:38:43.876792Z",
"updated_at": "2022-09-04T14:38:43.876818Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.954188 -0.124089 0.537000\n2.929027 3.883846 0.446864\n-0.104097 0.063020 9.455831\nZn H C O\n1 10 7 4\ndirect\n0.693751 0.165909 0.820085 Zn\n0.406943 0.342275 0.447643 H\n0.047044 0.595578 0.224385 H\n0.396708 0.258802 0.132338 H\n0.351783 0.844214 0.298557 H\n0.019910 0.188682 0.393771 H\n0.733477 0.346539 0.167934 H\n0.075533 0.064761 0.057689 H\n0.593291 0.631056 0.533545 H\n0.804723 0.785157 0.597248 H\n0.732745 -0.016332 0.356888 H\n0.293201 0.049771 0.668790 C\n0.570703 0.860259 0.556742 C\n0.497645 0.085683 0.419505 C\n0.249771 0.102880 0.328926 C\n0.167770 0.333419 0.194824 C\n0.944021 0.315982 0.102396 C\n0.792413 0.578988 0.981607 C\n0.612722 0.570764 0.896592 O\n0.292595 0.247238 0.749238 O\n0.054731 0.019400 0.671455 O\n0.837392 0.811535 0.973570 O\n",
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"density_atomic": 0.1185588750854762,
"volume": 185.5618146185925,
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"formula_anonymous": "AB4C7D10",
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{
"id": "jvasp-116549",
"created_at": "2022-09-04T14:38:43.874083Z",
"updated_at": "2022-09-04T14:38:43.874111Z",
"structure_string": "Pt2 N8 Cl8 O4\n1.0\n7.915230 -0.000000 0.000000\n0.000000 7.617795 0.013488\n-0.000000 -0.657092 7.833582\nPt N Cl O\n2 8 8 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.488175 0.183392 0.346476 N\n-0.011825 0.816608 0.153524 N\n0.511825 0.816608 0.653524 N\n0.011825 0.183392 0.846476 N\n0.483724 0.285880 0.253279 N\n0.983724 0.714120 0.246721 N\n0.516276 0.714120 0.746721 N\n0.016276 0.285880 0.753279 N\n0.710939 0.481031 0.009898 Cl\n0.210939 0.518968 0.490102 Cl\n0.289061 0.518968 -0.009898 Cl\n0.789061 0.481032 0.509898 Cl\n0.792146 0.022414 0.500048 Cl\n0.207855 -0.022414 0.499952 Cl\n0.292145 -0.022414 -0.000048 Cl\n0.707855 0.022414 0.000048 Cl\n0.677944 0.582598 0.382144 O\n0.322056 0.417401 0.617856 O\n0.822056 0.582598 0.882144 O\n0.177944 0.417401 0.117856 O\n",
"nsites": 22,
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"density": 2.9872405124036496,
"density_atomic": 0.04656986404427247,
"volume": 472.40850819502737,
"volume_molar": 12.931411511691218,
"formula_full": "Pt2 N8 Cl8 O4",
"formula_reduced": "PtN4(Cl2O)2",
"formula_anonymous": "AB2C4D4",
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{
"id": "jvasp-115444",
"created_at": "2022-09-04T14:38:43.872727Z",
"updated_at": "2022-09-04T14:38:43.872756Z",
"structure_string": "Ca2 Au1 N1\n1.0\n-7.342610 1.784577 1.768422\n7.342610 -1.784577 1.768422\n7.342610 1.784577 -1.768422\nCa Au N\n2 1 1\ndirect\n-0.000000 0.147415 0.147415 Ca\n0.000000 0.852585 0.852585 Ca\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 N\n",
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"formula_full": "Ca2 Au1 N1",
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"spacegroup": 139
},
{
"id": "jvasp-116697",
"created_at": "2022-09-04T14:38:43.863571Z",
"updated_at": "2022-09-04T14:38:43.863590Z",
"structure_string": "K4 P1 Se3 O16\n1.0\n7.117266 0.678903 0.635323\n0.911315 7.211958 2.217903\n0.071991 -0.009931 7.373906\nK P Se O\n4 1 3 16\ndirect\n0.397245 0.685546 0.795078 K\n0.603631 0.306601 0.207297 K\n0.016437 0.241985 0.734963 K\n0.984623 0.760526 0.261672 K\n0.520925 0.206410 0.716755 P\n0.897911 0.736673 0.780835 Se\n0.098121 0.269718 0.212800 Se\n0.491547 0.784438 0.285774 Se\n0.595586 0.956865 0.165008 O\n0.411918 0.053682 0.815574 O\n-0.007271 0.137119 0.132064 O\n0.011357 0.861023 0.864423 O\n0.619684 0.634132 0.462883 O\n0.394712 0.338463 0.553279 O\n0.232504 0.391659 0.054488 O\n0.267519 0.902397 0.416000 O\n0.271557 0.092599 0.404528 O\n0.728321 0.919883 0.593595 O\n0.036743 0.613885 0.648023 O\n0.725285 0.107557 0.613039 O\n0.381927 0.683764 0.169872 O\n0.602946 0.307583 0.826514 O\n0.762829 0.616870 0.941529 O\n-0.046048 0.390623 0.344001 O\n",
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{
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"created_at": "2022-09-04T14:38:43.860222Z",
"updated_at": "2022-09-04T14:38:43.860253Z",
"structure_string": "La2 Mn3 Cu9 P7\n1.0\n9.569359 0.000000 0.000000\n-4.784679 8.287308 0.000000\n0.000000 -0.000000 3.900800\nLa Mn Cu P\n2 3 9 7\ndirect\n0.666667 0.333333 -0.000000 La\n0.333333 0.666667 0.500000 La\n0.084055 0.876378 0.500000 Mn\n0.792322 0.915945 0.500000 Mn\n0.123623 0.207678 0.500000 Mn\n0.956291 0.376383 0.500000 Cu\n0.623617 0.579908 0.500000 Cu\n0.420092 0.043709 0.500000 Cu\n0.841358 0.723788 -0.000000 Cu\n0.882430 0.158642 -0.000000 Cu\n0.370266 0.421713 -0.000000 Cu\n0.578287 0.948553 -0.000000 Cu\n0.051447 0.629734 -0.000000 Cu\n0.276212 0.117570 -0.000000 Cu\n0.702972 0.111290 0.500000 P\n0.294034 0.883241 -0.000000 P\n0.589207 0.705966 -0.000000 P\n0.116759 0.410794 -0.000000 P\n0.408318 0.297028 0.500000 P\n0.888710 0.591682 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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{
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"created_at": "2022-09-04T14:38:43.856174Z",
"updated_at": "2022-09-04T14:38:43.856203Z",
"structure_string": "Al5 S8\n1.0\n6.070602 -0.000000 3.504863\n2.023534 5.723418 3.504863\n-0.000000 -0.000000 7.009727\nAl S\n5 8\ndirect\n0.633242 0.633243 0.100272 Al\n0.633242 0.100273 0.633242 Al\n0.100272 0.633243 0.633243 Al\n0.633242 0.633243 0.633242 Al\n0.250000 0.250000 0.250000 Al\n0.871786 0.871787 0.384638 S\n0.871786 0.384639 0.871787 S\n0.384638 0.871787 0.871787 S\n0.871786 0.871787 0.871787 S\n0.383488 0.383488 0.849536 S\n0.383487 0.849536 0.383488 S\n0.849536 0.383488 0.383488 S\n0.383488 0.383488 0.383488 S\n",
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{
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"structure_string": "Pt1 S1 Cl1\n1.0\n2.803564 0.000000 -0.000000\n0.000000 2.803564 0.000000\n0.000000 -0.000000 7.974378\nPt S Cl\n1 1 1\ndirect\n0.000000 0.000000 0.678209 Pt\n0.000000 0.000000 -0.044330 S\n0.000000 0.000000 0.384399 Cl\n",
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"formula_full": "Pt1 S1 Cl1",
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{
"id": "jvasp-114810",
"created_at": "2022-09-04T14:38:43.853795Z",
"updated_at": "2022-09-04T14:38:43.853825Z",
"structure_string": "Rb1 S3 Cl1\n1.0\n3.004604 1.307726 4.426062\n-4.196673 2.422950 3.822424\n0.369778 -3.255927 4.426062\nRb S Cl\n1 3 1\ndirect\n0.234810 0.752745 0.234808 Rb\n-0.073609 0.265836 0.531839 S\n0.891332 0.033992 0.891329 S\n0.531840 0.265836 -0.073611 S\n0.540626 -0.193409 0.540625 Cl\n",
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"formula_full": "Rb1 S3 Cl1",
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}
]
}