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{
"id": "jvasp-14890",
"created_at": "2022-09-04T14:36:34.929094Z",
"updated_at": "2022-09-04T14:36:34.929110Z",
"structure_string": "Co1 B2 W2\n1.0\n2.986417 0.000000 1.126908\n0.874457 3.852989 2.203206\n-0.001184 0.008166 4.523743\nCo B W\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500001 0.703939 0.296062 B\n0.500002 0.296062 0.703938 B\n0.798770 0.701233 0.701232 W\n0.201233 0.298768 0.298768 W\n",
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{
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"structure_string": "Li2 Pd1 O2\n1.0\n2.895961 -0.000002 -0.855194\n-0.392812 3.468576 -1.330082\n-0.038970 -0.022556 5.198706\nLi Pd O\n2 1 2\ndirect\n0.699769 0.699759 0.399517 Li\n0.300232 0.300242 0.600486 Li\n0.000000 0.000000 0.000000 Pd\n0.651074 0.151075 0.302158 O\n0.348927 0.848926 0.697844 O\n",
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{
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"structure_string": "Li2 Pd1 O2\n1.0\n2.895961 -0.000002 -0.855194\n-0.392812 3.468576 -1.330082\n-0.038970 -0.022556 5.198706\nLi Pd O\n2 1 2\ndirect\n0.699769 0.699759 0.399517 Li\n0.300232 0.300242 0.600486 Li\n0.000000 0.000000 0.000000 Pd\n0.651074 0.151075 0.302158 O\n0.348927 0.848926 0.697844 O\n",
"nsites": 5,
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"formula_full": "Li2 Pd1 O2",
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"spacegroup": 71
},
{
"id": "jvasp-115277",
"created_at": "2022-09-04T14:38:45.999892Z",
"updated_at": "2022-09-04T14:38:45.999911Z",
"structure_string": "B1 As1 O2\n1.0\n2.640000 0.000000 -0.000000\n0.000000 2.640000 0.000000\n0.000000 0.000000 5.969856\nB As O\n1 1 2\ndirect\n0.500000 0.500000 0.595076 B\n0.000000 0.000000 0.135991 As\n0.000000 0.000000 0.474951 O\n0.500000 0.500000 0.803983 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.698613223635379,
"density_atomic": 0.09613649449274538,
"volume": 41.607508377600006,
"volume_molar": 6.264156803069662,
"formula_full": "B1 As1 O2",
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"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-55130",
"created_at": "2022-09-04T14:38:27.630933Z",
"updated_at": "2022-09-04T14:38:27.630951Z",
"structure_string": "Na1 Cu1 O2\n1.0\n2.982529 0.050552 4.645714\n1.400725 2.633628 4.645714\n0.082552 0.050552 5.520084\nNa Cu O\n1 1 2\ndirect\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cu\n0.266041 0.266041 0.266041 O\n0.733957 0.733958 0.733959 O\n",
"nsites": 4,
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"elements": [
"Na",
"Cu",
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],
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"density": 4.73077653414526,
"density_atomic": 0.09613871253128169,
"volume": 41.60654844112331,
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"formula_full": "Na1 Cu1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-26276",
"created_at": "2022-09-04T14:38:35.639584Z",
"updated_at": "2022-09-04T14:38:35.639611Z",
"structure_string": "Mn2 Ga2 H8 O4 F10\n1.0\n5.809553 -0.000000 2.984989\n1.858878 6.230777 3.528082\n-0.128750 -0.018526 7.396515\nMn Ga H O F\n2 2 8 4 10\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500001 Ga\n0.500000 0.500000 -0.000000 Ga\n0.290562 0.489130 0.697599 H\n0.977291 0.010869 0.802402 H\n0.290562 0.697599 0.489131 H\n0.977291 0.802402 0.010869 H\n0.709438 0.510870 0.302401 H\n0.022709 0.989131 0.197598 H\n0.022709 0.197598 0.989131 H\n0.709438 0.302401 0.510870 H\n0.873031 0.928802 0.928802 O\n0.230634 0.571198 0.571198 O\n0.126969 0.071198 0.071198 O\n0.769366 0.428802 0.428802 O\n0.577620 0.658878 0.089801 F\n0.433160 0.750000 0.750000 F\n0.173700 0.589801 0.158877 F\n0.422380 0.910199 0.341123 F\n0.173700 0.158877 0.589801 F\n0.422380 0.341122 0.910200 F\n0.826299 0.410199 0.841123 F\n0.577620 0.089801 0.658878 F\n0.826299 0.841123 0.410199 F\n0.566839 0.250000 0.250000 F\n",
"nsites": 26,
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"elements": [
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"Ga",
"H",
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"formula_full": "Mn2 Ga2 H8 O4 F10",
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"spacegroup": 74
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{
"id": "jvasp-13178",
"created_at": "2022-09-04T14:37:42.351787Z",
"updated_at": "2022-09-04T14:37:42.351809Z",
"structure_string": "Li1 Cr1 P2 O7\n1.0\n5.122770 -0.020546 -0.760944\n1.247234 4.968663 0.760944\n-0.001154 0.001485 4.490519\nLi Cr P O\n1 1 2 7\ndirect\n0.749334 0.749333 0.000000 Li\n0.121173 0.121174 0.000000 Cr\n0.252511 0.669399 0.590164 P\n0.669399 0.252510 0.409836 P\n0.126453 0.460361 0.743132 O\n0.068704 0.815976 0.284038 O\n0.347359 0.851146 0.803820 O\n0.532435 0.532435 0.500000 O\n0.851147 0.347359 0.196181 O\n0.460360 0.126454 0.256868 O\n0.815977 0.068704 0.715963 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.3802431862541797,
"density_atomic": 0.09615205057105657,
"volume": 114.40213635247412,
"volume_molar": 6.263143348721019,
"formula_full": "Li1 Cr1 P2 O7",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 5
},
{
"id": "jvasp-118535",
"created_at": "2022-09-04T14:38:53.192053Z",
"updated_at": "2022-09-04T14:38:53.192085Z",
"structure_string": "Hf1 O3\n1.0\n4.455251 1.560774 0.287861\n0.222439 -3.050018 0.045667\n-1.525584 -1.582661 -3.073204\nHf O\n1 3\ndirect\n0.063604 0.778345 0.069334 Hf\n0.460307 0.406767 0.186148 O\n0.051628 0.074547 0.467767 O\n0.679592 0.299331 0.686509 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.040692607276139,
"density_atomic": 0.09615392495984004,
"volume": 41.59996590540275,
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"formula_full": "Hf1 O3",
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"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-108963",
"created_at": "2022-09-04T14:38:18.111249Z",
"updated_at": "2022-09-04T14:38:18.111268Z",
"structure_string": "Li1 V3 O4 F2\n1.0\n4.430311 0.037806 2.415180\n-1.573689 4.621905 -2.590641\n-0.029025 0.031156 5.036571\nLi V O F\n1 3 4 2\ndirect\n0.834628 0.604518 0.893387 Li\n0.161146 0.426571 0.143199 V\n0.668192 0.993725 0.644832 V\n0.379795 0.064142 0.346118 V\n0.071637 0.210560 0.403505 O\n0.514566 0.751401 0.280942 O\n0.761565 0.225634 0.053993 O\n0.432937 0.246537 0.754915 O\n0.252708 0.741693 0.927666 F\n0.922817 0.735225 0.551444 F\n",
"nsites": 10,
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"elements": [
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"V",
"O",
"F"
],
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"density": 4.179572524413123,
"density_atomic": 0.09615672015438408,
"volume": 103.99689157392781,
"volume_molar": 6.262839196606512,
"formula_full": "Li1 V3 O4 F2",
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"formula_anonymous": "AB2C3D4",
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"spacegroup": 1
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{
"id": "jvasp-117291",
"created_at": "2022-09-04T14:38:26.150954Z",
"updated_at": "2022-09-04T14:38:26.150975Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.759046 -0.000000 0.000000\n0.000000 6.100465 0.000000\n-0.000000 -0.000000 10.029642\nLi Fe Si O\n4 4 4 16\ndirect\n0.961682 0.002069 0.030960 Li\n0.038319 0.502069 0.469040 Li\n0.538320 0.997930 0.530960 Li\n0.461681 0.497930 0.969040 Li\n0.499925 0.751547 0.249789 Fe\n0.500076 0.251547 0.250211 Fe\n0.000076 0.248452 0.749789 Fe\n0.999925 0.748452 0.750211 Fe\n0.415299 0.998402 0.842146 Si\n0.584702 0.498402 0.657853 Si\n0.084701 0.001597 0.342147 Si\n0.915300 0.501597 0.157853 Si\n0.756430 0.998684 0.840936 O\n0.742328 0.498496 0.810474 O\n0.257673 0.998496 0.689525 O\n0.243571 0.498684 0.659063 O\n0.736116 0.721161 0.598783 O\n0.735498 0.275217 0.599081 O\n0.235498 0.224782 0.400918 O\n0.763885 0.278838 0.098783 O\n0.743572 0.001315 0.340936 O\n0.757673 0.501503 0.310475 O\n0.242328 0.001503 0.189525 O\n0.256429 0.501315 0.159063 O\n0.263884 0.221161 0.901216 O\n0.764503 0.724782 0.099081 O\n0.236116 0.778838 0.401217 O\n0.264503 0.775217 0.900918 O\n",
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],
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"formula_full": "Li4 Fe4 Si4 O16",
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},
{
"id": "jvasp-48361",
"created_at": "2022-09-04T14:37:03.039958Z",
"updated_at": "2022-09-04T14:37:03.039982Z",
"structure_string": "Co6 O4 F8\n1.0\n-4.842721 4.842721 2.937760\n-0.214460 4.617257 -2.924129\n-4.617257 0.214460 -2.924129\nCo O F\n6 4 8\ndirect\n0.841167 0.649193 0.669827 Co\n0.335074 0.692761 0.645687 Co\n0.664927 0.354314 0.307239 Co\n0.158833 0.330173 0.350808 Co\n0.500000 0.988599 0.011402 Co\n0.000000 0.990024 0.009977 Co\n0.000000 0.687263 0.312738 O\n0.000000 0.292839 0.707162 O\n0.332809 0.980055 0.357507 O\n0.667191 0.642493 0.019946 O\n0.034116 0.765966 0.771688 F\n0.331262 0.374114 0.967858 F\n0.668739 0.032142 0.625887 F\n0.633493 0.563402 0.568126 F\n0.311578 0.904642 0.908163 F\n0.965884 0.228313 0.234034 F\n0.366508 0.431875 0.436598 F\n0.688422 0.091838 0.095358 F\n",
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{
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"created_at": "2022-09-04T14:37:05.838004Z",
"updated_at": "2022-09-04T14:37:05.838024Z",
"structure_string": "Ti2 Zn4 Ir2 O12\n1.0\n0.000000 5.216214 0.002027\n5.226876 0.000000 0.000000\n0.000000 -5.178035 -7.630239\nTi Zn Ir O\n2 4 2 12\ndirect\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.259828 0.970313 0.251027 Zn\n0.740171 0.470313 0.248973 Zn\n0.259827 0.529688 0.751027 Zn\n0.740170 0.029687 0.748973 Zn\n0.499999 0.500000 0.500000 Ir\n0.499999 0.000000 -0.000000 Ir\n0.105812 0.819479 0.934365 O\n0.262913 0.327309 0.939761 O\n0.894186 0.319479 0.565635 O\n0.634053 0.081497 0.250492 O\n0.365945 0.918504 0.749507 O\n0.894186 0.180521 0.065635 O\n0.737085 0.672692 0.060239 O\n0.262914 0.172691 0.439761 O\n0.737084 0.827310 0.560239 O\n0.634052 0.418504 0.750492 O\n0.105812 0.680522 0.434365 O\n0.365946 0.581497 0.249507 O\n",
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"elements": [
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],
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"density_atomic": 0.09616317614798586,
"volume": 207.979819314848,
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"formula_full": "Ti2 Zn4 Ir2 O12",
"formula_reduced": "TiZn2IrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
}
]
}