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{
"id": "jvasp-40548",
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{
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{
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"updated_at": "2022-09-04T14:37:37.321544Z",
"structure_string": "V4 Co1 Ni1 O12\n1.0\n6.647680 -0.016865 -0.090811\n-0.724682 6.608084 0.090811\n-1.461071 1.312948 5.421267\nV Co Ni O\n4 1 1 12\ndirect\n0.201058 0.610638 0.760417 V\n0.390064 0.797295 0.262355 V\n0.610639 0.201057 0.739584 V\n0.797296 0.390063 0.237645 V\n0.083045 0.083045 0.750000 Co\n0.917904 0.917902 0.250000 Ni\n0.809235 0.028073 0.861023 O\n0.621794 0.342852 0.435082 O\n0.626526 0.917075 0.270820 O\n0.655016 0.378620 0.932626 O\n0.342852 0.621793 0.064918 O\n0.193779 0.971744 0.143225 O\n0.378621 0.655016 0.567375 O\n0.917076 0.626525 0.229180 O\n0.083544 0.371739 0.770979 O\n0.028074 0.809234 0.638978 O\n0.371739 0.083543 0.729022 O\n0.971745 0.193778 0.356776 O\n",
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{
"id": "jvasp-26472",
"created_at": "2022-09-04T14:37:41.326924Z",
"updated_at": "2022-09-04T14:37:41.326943Z",
"structure_string": "Sm6 Cu2 Si2 S14\n1.0\n5.029732 -8.711752 0.000000\n5.029732 8.711752 -0.000000\n0.000000 -0.000000 5.735178\nSm Cu Si S\n6 2 2 14\ndirect\n0.769035 0.126344 0.750574 Sm\n0.873655 0.642691 0.750574 Sm\n0.230964 0.873655 0.250574 Sm\n0.126344 0.357309 0.250574 Sm\n0.357309 0.230964 0.750574 Sm\n0.642691 0.769035 0.250574 Sm\n0.000000 0.000000 0.721391 Cu\n0.000000 0.000000 0.221391 Cu\n0.333333 0.666667 0.836224 Si\n0.666667 0.333333 0.336224 Si\n0.165336 0.909458 0.733352 S\n0.744121 0.834663 0.733352 S\n0.108791 0.585342 0.982658 S\n0.666667 0.333333 0.967922 S\n0.255879 0.165336 0.233352 S\n0.333333 0.666667 0.467922 S\n0.414658 0.523449 0.982658 S\n0.891209 0.414658 0.482658 S\n0.476551 0.891209 0.982658 S\n0.523449 0.108791 0.482658 S\n0.585342 0.476551 0.482658 S\n0.090542 0.255879 0.733352 S\n0.909458 0.744121 0.233352 S\n0.834663 0.090542 0.233352 S\n",
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{
"id": "jvasp-42258",
"created_at": "2022-09-04T14:37:55.980945Z",
"updated_at": "2022-09-04T14:37:55.980975Z",
"structure_string": "Li2 Fe4 O3 F8\n1.0\n4.977268 -0.003372 -0.013007\n-0.764735 6.390240 -0.104134\n-1.835603 -2.433246 6.001510\nLi Fe O F\n2 4 3 8\ndirect\n0.669928 0.195521 0.400586 Li\n0.330072 0.804478 0.599414 Li\n0.908267 0.248514 0.969670 Fe\n0.345489 0.374857 0.780071 Fe\n0.654511 0.625143 0.219929 Fe\n0.091734 0.751485 0.030330 Fe\n0.728997 0.530327 0.943602 O\n0.271003 0.469673 0.056398 O\n0.000000 0.000000 0.000000 O\n0.050459 0.796701 0.344116 F\n0.473961 0.113800 0.809014 F\n0.949541 0.203299 0.655884 F\n0.379277 0.285961 0.500509 F\n0.789833 0.368382 0.250616 F\n0.210167 0.631617 0.749384 F\n0.620723 0.714038 0.499492 F\n0.526039 0.886200 0.190986 F\n",
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"density_atomic": 0.08974310441448527,
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{
"id": "jvasp-28683",
"created_at": "2022-09-04T14:37:41.216671Z",
"updated_at": "2022-09-04T14:37:41.216685Z",
"structure_string": "Mo1 W3 Se2 S6\n1.0\n3.224964 0.000000 -0.000000\n-1.612483 2.792896 -0.000085\n-0.000000 -0.001029 33.228964\nMo W Se S\n1 3 2 6\ndirect\n0.333382 0.666763 0.092632 Mo\n0.333337 0.666673 0.467778 W\n0.666658 0.333317 0.279934 W\n0.666624 0.333250 0.662571 W\n0.333273 0.666548 0.714319 Se\n0.333318 0.666636 0.610764 Se\n0.333342 0.666682 0.327013 S\n0.666717 0.333434 0.045845 S\n0.666625 0.333252 0.420707 S\n0.666715 0.333430 0.139459 S\n0.666683 0.333365 0.514867 S\n0.333329 0.666659 0.232858 S\n",
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{
"id": "jvasp-109724",
"created_at": "2022-09-04T14:37:56.073520Z",
"updated_at": "2022-09-04T14:37:56.073541Z",
"structure_string": "La1 Pr1 Mn4 Si4\n1.0\n3.997506 0.000000 0.000000\n0.000000 3.997506 0.000000\n-0.000000 0.000000 10.580778\nLa Pr Mn Si\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Pr\n-0.000000 0.500000 0.252038 Mn\n0.500000 0.000000 0.747962 Mn\n0.500000 0.000000 0.252038 Mn\n-0.000000 0.500000 0.747962 Mn\n0.500000 0.500000 0.131360 Si\n0.000000 0.000000 0.626848 Si\n0.000000 0.000000 0.373152 Si\n0.500000 0.500000 0.868641 Si\n",
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{
"id": "jvasp-60219",
"created_at": "2022-09-04T14:37:55.874961Z",
"updated_at": "2022-09-04T14:37:55.874981Z",
"structure_string": "V4 Zn6 Si8 O28\n1.0\n7.100097 -0.000000 3.023274\n2.440784 8.364854 4.116722\n0.336227 0.225688 9.059231\nV Zn Si O\n4 6 8 28\ndirect\n0.193884 0.250000 0.750000 V\n0.806116 0.750000 0.250000 V\n0.000000 0.000000 0.000000 V\n-0.000000 0.500000 0.500000 V\n0.938824 0.902645 0.441342 Zn\n0.282812 0.597354 0.058657 Zn\n0.717188 0.402646 0.941342 Zn\n0.604180 0.250000 0.749999 Zn\n0.061176 0.097355 0.558657 Zn\n0.395821 0.750000 0.250000 Zn\n0.526078 0.710269 0.653970 Si\n0.232360 0.599029 0.642198 Si\n0.109684 0.210269 0.153970 Si\n0.526412 0.099029 0.142198 Si\n0.473589 0.900971 0.857801 Si\n0.890317 0.789731 0.846029 Si\n0.473923 0.289731 0.346029 Si\n0.767640 0.400971 0.357801 Si\n0.063286 0.175559 0.016632 O\n0.101760 0.064698 0.342418 O\n0.642708 0.266649 0.425905 O\n0.508874 0.435302 0.157581 O\n0.664738 0.766649 0.925905 O\n0.881717 0.917344 0.247181 O\n0.491126 0.564698 0.842418 O\n0.458238 0.089763 0.806594 O\n0.898240 0.935302 0.657581 O\n0.645406 0.589763 0.306594 O\n0.335263 0.233351 0.074094 O\n0.490558 0.875420 0.684521 O\n0.711439 0.164391 0.967631 O\n0.744523 0.675559 0.516631 O\n0.255477 0.324441 0.483368 O\n0.953758 0.417345 0.747181 O\n0.357292 0.733351 0.574094 O\n0.050500 0.624580 0.815479 O\n0.936714 0.824441 0.983367 O\n0.354595 0.410237 0.693405 O\n0.949501 0.375420 0.184521 O\n0.288561 0.835608 0.032368 O\n0.118284 0.082656 0.752818 O\n0.541762 0.910236 0.193405 O\n0.046243 0.582655 0.252818 O\n0.156537 0.664391 0.467632 O\n0.509443 0.124580 0.315479 O\n0.843465 0.335609 0.532367 O\n",
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{
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"created_at": "2022-09-04T14:37:41.215123Z",
"updated_at": "2022-09-04T14:37:41.215146Z",
"structure_string": "B4 N4 O8 F16\n1.0\n6.191948 0.000000 -1.479603\n0.000000 6.745389 0.000000\n0.200659 0.000000 9.055710\nB N O F\n4 4 8 16\ndirect\n0.258620 0.805326 0.502935 B\n0.258619 0.694675 0.002935 B\n0.741381 0.305326 0.997066 B\n0.741381 0.194675 0.497066 B\n0.239628 0.239883 0.242265 N\n0.239628 0.260117 0.742265 N\n0.760373 0.760117 0.757736 N\n0.760373 0.739883 0.257736 N\n0.658859 0.826108 0.834902 O\n0.341141 0.326107 0.665099 O\n0.137140 0.194448 0.818967 O\n0.137140 0.305552 0.318967 O\n0.862860 0.805552 0.181033 O\n0.341141 0.173893 0.165099 O\n0.658859 0.673893 0.334902 O\n0.862861 0.694449 0.681033 O\n0.555516 0.308556 0.439556 F\n0.083172 0.824929 0.954715 F\n0.444484 0.808556 0.060444 F\n0.785196 0.431423 0.882054 F\n0.916828 0.175071 0.045285 F\n0.444484 0.691444 0.560444 F\n0.290892 0.919223 0.378165 F\n0.214805 0.568577 0.117946 F\n0.083172 0.675071 0.454715 F\n0.709109 0.419223 0.121835 F\n0.555516 0.191444 0.939556 F\n0.214805 0.931423 0.617946 F\n0.785196 0.068577 0.382054 F\n0.709109 0.080777 0.621835 F\n0.290892 0.580778 0.878165 F\n0.916828 0.324929 0.545285 F\n",
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{
"id": "jvasp-38120",
"created_at": "2022-09-04T14:38:01.012281Z",
"updated_at": "2022-09-04T14:38:01.012307Z",
"structure_string": "Rb2 Li1 In1 Cl6\n1.0\n0.000000 5.069059 5.069059\n5.069059 0.000000 5.069059\n5.069059 5.069059 0.000000\nRb Li In Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 In\n0.250192 0.749808 0.749808 Cl\n0.250192 0.749808 0.250192 Cl\n0.749808 0.250192 0.749808 Cl\n0.749808 0.749808 0.250192 Cl\n0.250192 0.250192 0.749808 Cl\n0.749808 0.250192 0.250192 Cl\n",
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"formula_full": "Rb2 Li1 In1 Cl6",
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{
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"created_at": "2022-09-04T14:37:36.591734Z",
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"structure_string": "Sn1 H8 N2 F6\n1.0\n3.035477 -5.257602 -0.000000\n3.035477 5.257602 0.000000\n-0.000000 -0.000000 4.733563\nSn H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.758643 0.517285 0.615563 H\n0.758643 0.241358 0.615563 H\n0.517285 0.758643 0.384437 H\n0.482716 0.241358 0.615563 H\n0.241358 0.482716 0.384437 H\n0.666667 0.333333 0.911717 H\n0.333333 0.666667 0.088283 H\n0.241358 0.758643 0.384437 H\n0.333333 0.666667 0.306682 N\n0.666667 0.333333 0.693318 N\n0.158193 0.316387 0.763738 F\n0.841808 0.683613 0.236262 F\n0.841807 0.158194 0.236262 F\n0.316387 0.158193 0.236262 F\n0.158194 0.841807 0.763738 F\n0.683613 0.841808 0.763738 F\n",
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{
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"created_at": "2022-09-04T14:38:01.290150Z",
"updated_at": "2022-09-04T14:38:01.290171Z",
"structure_string": "Mg4 Ti4 Ge8 O24\n1.0\n5.119917 0.000000 -1.575384\n0.000000 8.484471 0.000000\n-0.206084 0.000000 12.049148\nMg Ti Ge O\n4 4 8 24\ndirect\n0.411672 0.457705 0.257713 Mg\n0.088329 0.957705 0.742287 Mg\n0.588329 0.542295 0.742288 Mg\n0.911672 0.042295 0.257713 Mg\n0.917550 0.656235 0.275185 Ti\n0.582451 0.156235 0.724816 Ti\n0.082451 0.343765 0.724816 Ti\n0.417550 0.843765 0.275184 Ti\n0.714154 0.150381 0.469183 Ge\n0.785848 0.650381 0.530818 Ge\n0.214153 0.349619 0.469183 Ge\n0.285848 0.849619 0.530818 Ge\n0.230542 0.647338 0.925530 Ge\n0.730543 0.852662 0.925530 Ge\n0.769459 0.352662 0.074471 Ge\n0.269459 0.147338 0.074471 Ge\n0.216071 0.003490 0.194892 O\n0.144471 0.851405 0.377882 O\n0.355531 0.351405 0.622119 O\n0.309191 0.164226 0.789687 O\n0.190810 0.664226 0.210313 O\n0.690811 0.835773 0.210313 O\n0.809191 0.335773 0.789688 O\n0.716071 0.496510 0.194893 O\n0.783930 -0.003490 0.805108 O\n0.283930 0.503490 0.805108 O\n0.133662 0.537285 0.411356 O\n0.965941 0.203911 0.403262 O\n0.866339 0.462715 0.588645 O\n0.633662 0.962715 0.411356 O\n0.638837 0.183401 0.153737 O\n0.861165 0.683401 0.846264 O\n0.361165 0.816598 0.846264 O\n0.138836 0.316599 0.153737 O\n0.644471 0.648595 0.377882 O\n0.534061 0.703911 0.596739 O\n0.034060 0.796089 0.596739 O\n0.465941 0.296089 0.403261 O\n0.366339 0.037285 0.588645 O\n0.855531 0.148595 0.622119 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O-Ti",
"density": 3.998735966271415,
"density_atomic": 0.0768258854066026,
"volume": 520.6578458328097,
"volume_molar": 7.838687088508898,
"formula_full": "Mg4 Ti4 Ge8 O24",
"formula_reduced": "MgTi(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.0470680283333333,
"spacegroup": 14
}
]
}