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{
"id": "jvasp-63922",
"created_at": "2022-09-04T14:38:14.225867Z",
"updated_at": "2022-09-04T14:38:14.225889Z",
"structure_string": "Ba4 Zr1 Pd1\n1.0\n0.000000 4.926416 4.926416\n4.926416 0.000000 4.926416\n4.926416 4.926416 -0.000000\nBa Zr Pd\n4 1 1\ndirect\n0.126333 0.624556 0.624556 Ba\n0.624556 0.624556 0.624556 Ba\n0.624556 0.126333 0.624556 Ba\n0.624556 0.624556 0.126333 Ba\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "jvasp-10915",
"created_at": "2022-09-04T14:37:17.187782Z",
"updated_at": "2022-09-04T14:37:17.187804Z",
"structure_string": "Mg2 Bi2 As2 O12\n1.0\n0.000000 6.331666 0.585844\n5.675854 0.000000 0.000000\n0.000000 -2.925505 -6.924716\nMg Bi As O\n2 2 2 12\ndirect\n0.138560 0.750000 0.945325 Mg\n0.861440 0.250000 0.054676 Mg\n0.217895 0.250000 0.579570 Bi\n0.782105 0.750000 0.420432 Bi\n0.401313 0.250000 0.146111 As\n0.598687 0.750000 0.853890 As\n0.768734 0.517637 0.850053 O\n0.062747 0.525657 0.697322 O\n0.514635 0.750000 0.039266 O\n0.937253 0.474343 0.302679 O\n0.062747 0.974342 0.697322 O\n0.937253 0.025657 0.302679 O\n0.485366 0.250000 -0.039265 O\n0.231266 0.017637 0.149948 O\n0.666978 0.250000 0.378627 O\n0.768734 -0.017637 0.850053 O\n0.231266 0.482363 0.149948 O\n0.333022 0.750000 0.621375 O\n",
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"volume": 239.12996851829135,
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"formula_full": "Mg2 Bi2 As2 O12",
"formula_reduced": "MgBiAsO6",
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"spacegroup": 11
},
{
"id": "jvasp-10369",
"created_at": "2022-09-04T14:37:12.495204Z",
"updated_at": "2022-09-04T14:37:12.495230Z",
"structure_string": "Ca1 Bi4 O8\n1.0\n5.758021 -0.432050 3.608482\n1.779190 5.493265 3.608482\n-0.643412 -0.432050 6.764760\nCa Bi O\n1 4 8\ndirect\n0.500000 0.500001 0.499999 Ca\n0.500001 1.000000 0.500000 Bi\n0.999999 0.500000 0.500000 Bi\n0.500000 0.500000 -0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.749547 0.280688 0.749547 O\n0.250452 0.250453 0.719312 O\n0.250452 0.719314 0.250451 O\n0.719311 0.250453 0.250452 O\n0.268526 0.268528 0.268526 O\n0.731473 0.731474 0.731473 O\n0.280688 0.749549 0.749547 O\n0.749548 0.749549 0.280687 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 6.971769609448896,
"density_atomic": 0.05436330081945719,
"volume": 239.13191075673544,
"volume_molar": 11.077584821421684,
"formula_full": "Ca1 Bi4 O8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 166
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{
"id": "jvasp-117276",
"created_at": "2022-09-04T14:38:46.765230Z",
"updated_at": "2022-09-04T14:38:46.765257Z",
"structure_string": "Li4 Al4 Ni4 O12\n1.0\n5.328401 -0.040994 -1.664262\n2.201105 5.095653 -1.922470\n0.083142 -0.024111 8.757941\nLi Al Ni O\n4 4 4 12\ndirect\n0.941552 0.132511 0.376855 Li\n0.441551 0.632512 0.876860 Li\n0.558447 0.367490 0.123142 Li\n0.058447 0.867490 0.623144 Li\n0.627185 0.786450 0.376085 Al\n0.127186 0.286452 0.876085 Al\n0.872813 0.713550 0.123915 Al\n0.372813 0.213549 0.623915 Al\n0.281497 0.463974 0.370296 Ni\n0.218503 0.036029 0.129705 Ni\n0.781495 0.963971 0.870295 Ni\n0.718502 0.536027 0.629704 Ni\n0.860841 0.021190 0.115897 O\n0.942504 0.789643 0.359341 O\n0.442503 0.289643 0.859342 O\n0.557494 0.710357 0.140658 O\n0.057496 0.210357 0.640658 O\n0.327636 0.095749 0.385180 O\n0.827634 0.595749 0.885180 O\n0.172364 0.404253 0.114819 O\n0.672362 0.904252 0.614819 O\n0.639159 0.478810 0.384102 O\n0.139159 0.978810 0.884102 O\n0.360838 0.521192 0.615898 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.1003612765271352,
"volume": 239.13605755613318,
"volume_molar": 6.000462497477065,
"formula_full": "Li4 Al4 Ni4 O12",
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"spacegroup": 2
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{
"id": "jvasp-18453",
"created_at": "2022-09-04T14:36:43.170738Z",
"updated_at": "2022-09-04T14:36:43.170766Z",
"structure_string": "U2 Cl5 O2\n1.0\n4.123268 0.000000 0.000000\n0.000000 7.200301 -3.619186\n0.000000 -0.005754 8.058710\nU Cl O\n2 5 2\ndirect\n0.000000 0.800455 0.199545 U\n0.000000 0.199545 0.800455 U\n0.000000 0.172705 0.448423 Cl\n0.000000 0.827295 0.551576 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.448423 0.172705 Cl\n0.000000 0.551577 0.827295 Cl\n0.500000 0.800117 0.199883 O\n0.500000 0.199884 0.800117 O\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.037630558101605385,
"volume": 239.16732714139695,
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"formula_full": "U2 Cl5 O2",
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"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.013464370833333,
"spacegroup": 65
},
{
"id": "jvasp-54882",
"created_at": "2022-09-04T14:37:14.783088Z",
"updated_at": "2022-09-04T14:37:14.783114Z",
"structure_string": "Tb2 Fe17\n1.0\n6.208269 0.036009 0.801378\n0.709152 6.167738 0.801378\n0.040151 0.036009 6.259648\nTb Fe\n2 17\ndirect\n0.655674 0.655674 0.655674 Tb\n0.344326 0.344326 0.344326 Tb\n0.295623 0.704377 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.846777 0.336521 0.336521 Fe\n0.336520 0.846777 0.336521 Fe\n0.663479 0.663480 0.153224 Fe\n-0.000000 0.000000 0.500000 Fe\n-0.000000 0.295623 0.704377 Fe\n0.336520 0.336521 0.846777 Fe\n0.295623 0.000000 0.704377 Fe\n-0.000000 0.704377 0.295623 Fe\n0.704377 0.295623 0.000000 Fe\n0.704377 0.000000 0.295623 Fe\n0.909528 0.909529 0.909529 Fe\n0.663479 0.153224 0.663480 Fe\n0.090472 0.090472 0.090472 Fe\n0.500000 0.000000 0.000000 Fe\n0.153223 0.663480 0.663480 Fe\n",
"nsites": 19,
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"elements": [
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],
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"density": 8.798100740799825,
"density_atomic": 0.07944066830147924,
"volume": 239.17220746299043,
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"formula_full": "Tb2 Fe17",
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"formula_anonymous": "A2B17",
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"spacegroup": 166
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{
"id": "jvasp-109642",
"created_at": "2022-09-04T14:38:18.940024Z",
"updated_at": "2022-09-04T14:38:18.940049Z",
"structure_string": "Er6 Co1 Bi2\n1.0\n8.268687 -0.000000 0.000000\n-4.134343 7.160893 0.000000\n-0.000000 -0.000000 4.039386\nEr Co Bi\n6 1 2\ndirect\n0.230448 0.000000 0.500001 Er\n0.000000 0.230448 0.500001 Er\n0.769552 0.769551 0.500001 Er\n0.609504 0.000000 -0.000000 Er\n0.000000 0.609504 -0.000000 Er\n0.390496 0.390496 -0.000000 Er\n0.000000 0.000000 0.000000 Co\n0.333334 0.666666 0.500001 Bi\n0.666667 0.333333 0.500001 Bi\n",
"nsites": 9,
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"elements": [
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"Co",
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],
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"density": 10.27834428156754,
"density_atomic": 0.03762906407141858,
"volume": 239.17682307798916,
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"formula_full": "Er6 Co1 Bi2",
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"spacegroup": 189
},
{
"id": "jvasp-3810",
"created_at": "2022-09-04T14:36:00.288938Z",
"updated_at": "2022-09-04T14:36:00.288964Z",
"structure_string": "Y2 Cl6\n1.0\n6.221238 -0.020009 -1.147453\n-1.874527 5.629605 -3.398881\n-0.004527 -0.000937 6.838032\nY Cl\n2 6\ndirect\n-0.000001 0.166259 0.833741 Y\n-0.000000 0.833742 0.166259 Y\n0.245549 0.935602 0.582289 Cl\n0.754450 0.417711 0.064399 Cl\n0.745694 0.776280 0.776280 Cl\n0.254306 0.223720 0.223720 Cl\n0.245549 0.582289 0.935601 Cl\n0.754450 0.064398 0.417711 Cl\n",
"nsites": 8,
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"volume": 239.18130800098618,
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"formula_full": "Y2 Cl6",
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"spacegroup": 12
},
{
"id": "jvasp-40738",
"created_at": "2022-09-04T14:38:31.613641Z",
"updated_at": "2022-09-04T14:38:31.613675Z",
"structure_string": "Li2 Mn1 V4 Ni1 O12\n1.0\n6.633883 -0.261931 -0.048871\n-0.966885 6.568269 0.048871\n-1.466715 1.318020 5.540199\nLi Mn V Ni O\n2 1 4 1 12\ndirect\n0.276802 0.276802 0.250000 Li\n0.716947 0.716947 0.750000 Li\n0.073753 0.073752 0.750000 Mn\n0.201034 0.613244 0.774872 V\n0.388359 0.804742 0.270024 V\n0.613244 0.201033 0.725129 V\n0.804742 0.388358 0.229976 V\n0.924029 0.924029 0.250000 Ni\n0.781662 0.009725 0.821951 O\n0.605088 0.324350 0.411763 O\n0.639842 0.914660 0.277898 O\n0.684306 0.393482 0.911544 O\n0.324351 0.605088 0.088237 O\n0.081326 0.364042 0.773854 O\n0.393483 0.684305 0.588457 O\n0.210676 0.991940 0.164045 O\n0.914660 0.639842 0.222103 O\n0.009726 0.781662 0.678050 O\n0.364042 0.081325 0.726146 O\n0.991940 0.210676 0.335956 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 239.18364014269605,
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"formula_full": "Li2 Mn1 V4 Ni1 O12",
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{
"id": "jvasp-88947",
"created_at": "2022-09-04T14:35:41.399646Z",
"updated_at": "2022-09-04T14:35:41.399673Z",
"structure_string": "Ca4 Zn8\n1.0\n5.587134 0.000000 0.000000\n-2.793568 4.838600 -0.000000\n-0.000000 -0.000000 8.848087\nCa Zn\n4 8\ndirect\n0.333332 0.666667 0.058431 Ca\n0.666666 0.333333 0.558432 Ca\n0.666666 0.333333 0.941569 Ca\n0.333332 0.666667 0.441569 Ca\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.832503 0.665007 0.250000 Zn\n0.167496 0.832504 0.750000 Zn\n0.665007 0.832504 0.750000 Zn\n0.334992 0.167496 0.250000 Zn\n0.832503 0.167496 0.250000 Zn\n0.167496 0.334993 0.750000 Zn\n",
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"volume": 239.19835730246695,
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"formula_full": "Ca4 Zn8",
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"spacegroup": 194
},
{
"id": "jvasp-85252",
"created_at": "2022-09-04T14:37:16.363657Z",
"updated_at": "2022-09-04T14:37:16.363682Z",
"structure_string": "Tb2 Fe17\n1.0\n6.208488 0.035807 0.801177\n0.708975 6.167977 0.801177\n0.039925 0.035807 6.259841\nTb Fe\n2 17\ndirect\n0.655654 0.655655 0.655654 Tb\n0.344346 0.344347 0.344346 Tb\n0.295676 0.704323 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.846779 0.336502 0.336502 Fe\n0.336501 0.846780 0.336502 Fe\n0.663498 0.663500 0.153221 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.295678 0.704323 Fe\n0.336502 0.336502 0.846779 Fe\n0.295678 0.000001 0.704323 Fe\n-0.000000 0.704323 0.295677 Fe\n0.704323 0.295678 0.000000 Fe\n0.704323 0.000001 0.295677 Fe\n0.909537 0.909538 0.909538 Fe\n0.663499 0.153222 0.663499 Fe\n0.090463 0.090463 0.090463 Fe\n0.500000 0.000000 0.000000 Fe\n0.153221 0.663500 0.663499 Fe\n",
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],
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"volume": 239.20033702886175,
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"formula_full": "Tb2 Fe17",
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{
"id": "jvasp-50873",
"created_at": "2022-09-04T14:36:08.276010Z",
"updated_at": "2022-09-04T14:36:08.276027Z",
"structure_string": "Li4 H4 Se2 O10\n1.0\n0.000000 5.828242 -0.076199\n5.048354 0.000000 0.000000\n0.000000 -2.035963 -8.103081\nLi H Se O\n4 4 2 10\ndirect\n0.322897 0.962099 -0.003422 Li\n0.860234 0.458838 0.421623 Li\n0.139767 0.958838 0.578377 Li\n0.677103 0.462100 0.003423 Li\n0.331511 0.911484 0.351263 H\n0.513842 0.598972 0.511965 H\n0.486158 0.098972 0.488035 H\n0.668489 0.411485 0.648738 H\n0.878533 0.961672 0.202713 Se\n0.121467 0.461672 0.797287 Se\n0.400506 0.926547 0.471574 O\n0.134932 0.894556 0.155164 O\n0.599495 0.426548 0.528426 O\n0.652657 0.828754 0.066310 O\n0.168034 0.787949 0.789558 O\n0.110363 0.338067 0.609786 O\n0.889637 0.838067 0.390214 O\n0.831966 0.287949 0.210442 O\n0.347343 0.328755 0.933690 O\n0.865068 0.394556 0.844836 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08361190764624182,
"volume": 239.2003790251873,
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"formula_full": "Li4 H4 Se2 O10",
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"spacegroup": 4
}
]
}