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{
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{
"id": "jvasp-58032",
"created_at": "2022-09-04T14:37:31.543125Z",
"updated_at": "2022-09-04T14:37:31.543152Z",
"structure_string": "Mg4 Cu4 O8\n1.0\n3.129482 0.170523 0.024566\n-0.785193 7.976847 0.284457\n-1.443005 -2.588947 7.522462\nMg Cu O\n4 4 8\ndirect\n0.627502 0.752676 0.140833 Mg\n0.533801 0.226294 0.862554 Mg\n0.964978 0.828298 0.780250 Mg\n0.072790 0.091849 0.181483 Mg\n0.368195 0.424971 0.252054 Cu\n0.197377 0.822606 0.477537 Cu\n0.814346 0.146769 0.516519 Cu\n0.216530 0.478319 0.653741 Cu\n0.736443 0.346154 0.693510 O\n0.633081 0.236399 0.318861 O\n0.395492 0.705646 0.649094 O\n0.185881 0.642874 0.258137 O\n0.111248 0.245942 0.020588 O\n0.909838 0.955808 0.344271 O\n0.088358 0.847483 0.024741 O\n0.115570 0.025364 0.683677 O\n",
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{
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"updated_at": "2022-09-04T14:38:34.036037Z",
"structure_string": "Na3 Hf1 F7\n1.0\n5.427409 -0.049342 -0.131006\n-0.049342 5.427409 -0.131006\n-2.321743 -2.321743 5.268914\nNa Hf F\n3 1 7\ndirect\n0.238178 0.774842 0.508998 Na\n0.483994 0.483994 0.953837 Na\n0.774842 0.238178 0.508998 Na\n0.952787 0.952787 0.972177 Hf\n0.145643 0.145643 0.837581 F\n0.106131 0.644388 0.773153 F\n0.329982 0.981035 0.249984 F\n0.644388 0.106131 0.773153 F\n0.624290 0.624290 0.709401 F\n0.981035 0.329982 0.249984 F\n0.843732 0.843732 0.212721 F\n",
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"formula_full": "Na3 Hf1 F7",
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{
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"updated_at": "2022-09-04T14:36:20.661434Z",
"structure_string": "Ba1 Cu1 Cl2\n1.0\n4.257683 0.000000 0.000000\n0.000000 4.263983 0.000000\n0.000000 0.000000 5.975445\nBa Cu Cl\n1 1 2\ndirect\n0.500000 0.500000 0.799926 Ba\n0.000000 0.000000 0.408753 Cu\n0.000000 0.000000 0.982306 Cl\n0.500000 0.500000 0.309017 Cl\n",
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"volume": 108.48233922617872,
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{
"id": "jvasp-52879",
"created_at": "2022-09-04T14:36:49.279662Z",
"updated_at": "2022-09-04T14:36:49.279690Z",
"structure_string": "V4 Ni1 S8\n1.0\n6.408846 0.017178 0.042765\n-3.064478 5.731476 0.029888\n-1.706793 -2.723367 5.596131\nV Ni S\n4 1 8\ndirect\n0.792506 0.295756 0.514068 V\n0.208348 0.704150 0.484902 V\n0.223591 0.709201 0.976713 V\n0.777300 0.290715 0.022247 V\n0.000463 -0.000036 0.999486 Ni\n0.697335 0.973971 0.668350 S\n0.303543 0.025945 0.330626 S\n0.226289 0.444232 0.667304 S\n0.774566 0.555665 0.331649 S\n0.710303 0.969584 0.170731 S\n0.777016 0.549908 0.828146 S\n0.223865 0.450019 0.170825 S\n0.290585 0.030336 0.828237 S\n",
"nsites": 13,
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"elements": [
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"density": 4.160230309372349,
"density_atomic": 0.06275690380664736,
"volume": 207.14852408991868,
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"formula_full": "V4 Ni1 S8",
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{
"id": "jvasp-57362",
"created_at": "2022-09-04T14:37:44.293704Z",
"updated_at": "2022-09-04T14:37:44.293728Z",
"structure_string": "Li2 Ga2 Mo4 O16\n1.0\n6.765386 -0.037497 0.035397\n-1.851125 6.912893 0.005432\n-2.572342 -0.813642 6.763288\nLi Ga Mo O\n2 2 4 16\ndirect\n0.227977 0.552478 0.748058 Li\n0.772025 0.447522 0.251943 Li\n0.401528 0.099438 0.318931 Ga\n0.598474 0.900561 0.681069 Ga\n0.822239 0.963956 0.220413 Mo\n0.177763 0.036043 0.779587 Mo\n0.668798 0.425140 0.711419 Mo\n0.331204 0.574859 0.288581 Mo\n0.314645 0.869079 0.728730 O\n0.908946 0.519146 0.667928 O\n0.091055 0.480854 0.332072 O\n0.885956 0.950489 0.645900 O\n0.519155 0.617204 0.651401 O\n0.114047 0.049511 0.354101 O\n0.480847 0.382796 0.348599 O\n0.685356 0.130921 0.271270 O\n0.284380 0.276083 0.738946 O\n0.582579 0.159164 0.613919 O\n0.417423 0.840836 0.386081 O\n0.251849 0.572150 0.036915 O\n0.765448 0.957231 0.963152 O\n0.234553 0.042769 0.036848 O\n0.715621 0.723915 0.261055 O\n0.748153 0.427850 0.963085 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Li2 Ga2 Mo4 O16",
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"formula_anonymous": "ABC2D8",
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{
"id": "jvasp-115123",
"created_at": "2022-09-04T14:38:43.267338Z",
"updated_at": "2022-09-04T14:38:43.267363Z",
"structure_string": "Al2 Ge2 H2\n1.0\n3.111814 0.000000 -0.000000\n-1.555907 2.694910 0.000000\n-0.000000 -0.000000 9.579075\nAl Ge H\n2 2 2\ndirect\n0.666664 0.333333 0.142930 Al\n0.333331 0.666666 0.642929 Al\n0.333331 0.666666 0.923360 Ge\n0.666664 0.333333 0.423361 Ge\n0.000000 0.000000 0.183708 H\n0.000000 0.000000 0.683707 H\n",
"nsites": 6,
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"elements": [
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"volume": 80.33068492310247,
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"formula_full": "Al2 Ge2 H2",
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"spacegroup": 186
},
{
"id": "jvasp-99666",
"created_at": "2022-09-04T14:36:30.902124Z",
"updated_at": "2022-09-04T14:36:30.902152Z",
"structure_string": "Li2 Ti1 Cr1 O4\n1.0\n2.454947 -0.000420 4.545450\n0.027164 2.925768 9.925695\n0.026891 -0.000417 9.925493\nLi Ti Cr O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000001 0.500000 -0.000000 Li\n0.500000 -0.000001 0.500000 Ti\n0.500002 0.499999 0.500000 Cr\n0.256382 -0.000009 0.238409 O\n0.249204 0.499993 0.244382 O\n0.743618 0.000009 0.761591 O\n0.750795 0.500007 0.755618 O\n",
"nsites": 8,
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"density": 4.160341131674032,
"density_atomic": 0.11276596974488134,
"volume": 70.94338848944395,
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"formula_full": "Li2 Ti1 Cr1 O4",
"formula_reduced": "Li2TiCrO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 10
},
{
"id": "jvasp-12162",
"created_at": "2022-09-04T14:35:50.126579Z",
"updated_at": "2022-09-04T14:35:50.126606Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n6.888576 0.000000 0.077634\n0.000000 4.728891 0.000000\n0.074949 0.000000 8.393813\nBa Ca I\n1 1 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.270789 0.000000 0.692211 I\n0.250200 0.500000 0.141801 I\n0.749800 0.500000 0.858198 I\n0.729212 0.000000 0.307788 I\n",
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"spacegroup": 10
},
{
"id": "jvasp-50145",
"created_at": "2022-09-04T14:36:53.635012Z",
"updated_at": "2022-09-04T14:36:53.635032Z",
"structure_string": "Ca6 Hf1 O8\n1.0\n0.000000 4.778998 4.778998\n4.778998 -0.000000 4.778998\n4.778998 4.778998 -0.000000\nCa Hf O\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Hf\n0.779739 0.220262 0.220262 O\n0.250000 0.250000 0.250000 O\n0.220262 0.779739 0.220262 O\n0.220262 0.220262 0.779739 O\n0.779739 0.220262 0.779739 O\n0.779739 0.779739 0.220262 O\n0.750000 0.750000 0.750000 O\n0.220262 0.779739 0.779739 O\n",
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"density_atomic": 0.06871486808262031,
"volume": 218.29336821202267,
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"formula_full": "Ca6 Hf1 O8",
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"formula_anonymous": "AB6C8",
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"spacegroup": 225
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{
"id": "jvasp-2997",
"created_at": "2022-09-04T14:36:57.038322Z",
"updated_at": "2022-09-04T14:36:57.038354Z",
"structure_string": "Sr1 Mg2 Sb2\n1.0\n2.363196 -4.093175 0.000000\n2.363196 4.093175 0.000000\n0.000000 0.000000 7.834092\nSr Mg Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666668 0.333334 0.371677 Mg\n0.333334 0.666668 0.628322 Mg\n0.333334 0.666668 0.255519 Sb\n0.666668 0.333334 0.744481 Sb\n",
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{
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"created_at": "2022-09-04T14:38:41.350774Z",
"updated_at": "2022-09-04T14:38:41.350804Z",
"structure_string": "Cr1 N1 O2\n1.0\n-1.551560 2.458709 2.563175\n1.551560 -2.458709 2.563175\n1.551560 2.458709 -2.563175\nCr N O\n1 1 2\ndirect\n0.006544 0.006544 -0.000000 Cr\n0.637142 0.637142 -0.000000 N\n0.707083 0.478158 0.228925 O\n0.249234 0.478159 0.771077 O\n",
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"formula_full": "Cr1 N1 O2",
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},
{
"id": "jvasp-110716",
"created_at": "2022-09-04T14:38:39.287778Z",
"updated_at": "2022-09-04T14:38:39.287795Z",
"structure_string": "Rb3 Bi1 F6\n1.0\n5.966427 -0.000000 3.444718\n1.988809 5.625201 3.444718\n-0.000000 -0.000000 6.889436\nRb Bi F\n3 1 6\ndirect\n0.750001 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.768026 0.231974 0.231974 F\n0.231974 0.231974 0.768026 F\n0.231974 0.768026 0.768027 F\n0.231974 0.768026 0.231974 F\n0.768026 0.231974 0.768026 F\n0.768027 0.768026 0.231974 F\n",
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]
}