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{
"id": "jvasp-119688",
"created_at": "2022-09-04T14:38:52.195662Z",
"updated_at": "2022-09-04T14:38:52.195695Z",
"structure_string": "Li4 Cr2 Co2 O8\n1.0\n5.742702 0.009975 -0.068288\n2.848972 4.094457 -2.886254\n0.006217 -0.009952 5.743135\nLi Cr Co O\n4 2 2 8\ndirect\n0.497520 0.004773 0.503313 Li\n0.997508 0.504762 0.003284 Li\n0.997463 0.504823 0.503347 Li\n0.997474 0.004797 0.503334 Li\n0.997462 0.004825 0.003364 Cr\n0.497451 0.504828 0.503353 Cr\n0.497467 0.004817 0.003349 Co\n0.497468 0.504815 0.003344 Co\n0.739718 0.019397 0.245747 O\n0.255068 0.519396 0.761096 O\n0.739846 0.490254 0.245621 O\n0.255190 0.990256 0.760973 O\n0.274552 0.483074 0.237087 O\n0.731222 0.026533 0.780432 O\n0.263726 0.983072 0.226262 O\n0.720382 0.526538 0.769593 O\n",
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{
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"created_at": "2022-09-04T14:38:55.401783Z",
"updated_at": "2022-09-04T14:38:55.401809Z",
"structure_string": "K2 Sb2 Cl12\n1.0\n6.614146 0.098111 1.116827\n3.609127 5.543533 1.116827\n-0.127773 -0.070511 11.820453\nK Sb Cl\n2 2 12\ndirect\n0.919220 0.080781 0.750000 K\n0.080782 0.919219 0.250000 K\n0.500001 -0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.470280 0.679751 0.611571 Cl\n0.529722 0.320248 0.388429 Cl\n0.320250 0.529721 0.888429 Cl\n0.679752 0.470279 0.111571 Cl\n0.387875 0.203550 0.673602 Cl\n0.612127 0.796450 0.326398 Cl\n0.796452 0.612125 0.826398 Cl\n0.203550 0.387874 0.173602 Cl\n0.784600 0.926302 0.031848 Cl\n0.215401 0.073697 0.968153 Cl\n0.073697 0.215401 0.468153 Cl\n0.926305 0.784599 0.531848 Cl\n",
"nsites": 16,
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"volume": 430.233756953203,
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"spacegroup": 15
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{
"id": "jvasp-95425",
"created_at": "2022-09-04T14:36:11.599468Z",
"updated_at": "2022-09-04T14:36:11.599485Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.059173 0.000000 0.000000\n0.000000 7.180392 0.000000\n0.000000 0.000000 8.472455\nCu Hg S I\n4 4 4 4\ndirect\n0.294858 0.077080 0.359222 Cu\n0.794858 0.922920 0.640777 Cu\n0.794858 0.422920 0.859222 Cu\n0.294858 0.577080 0.140778 Cu\n0.185285 0.030261 0.951850 Hg\n0.685284 0.969738 0.048149 Hg\n0.685284 0.469739 0.451851 Hg\n0.185285 0.530261 0.548149 Hg\n0.877316 0.116756 0.841432 S\n0.377316 0.883243 0.158568 S\n0.377316 0.383243 0.341432 S\n0.877316 0.616756 0.658567 S\n0.409011 0.914300 0.625183 I\n0.909010 0.085700 0.374816 I\n0.909010 0.585700 0.125183 I\n0.409011 0.414300 0.874816 I\n",
"nsites": 16,
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],
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"density": 6.544048031356332,
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"volume": 429.448658604381,
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"formula_full": "Cu4 Hg4 S4 I4",
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"spacegroup": 33
},
{
"id": "jvasp-86909",
"created_at": "2022-09-04T14:36:11.553636Z",
"updated_at": "2022-09-04T14:36:11.553665Z",
"structure_string": "Sr10 In6\n1.0\n7.870113 0.000000 -3.697611\n-1.737247 7.675979 -3.697611\n0.005210 0.006521 10.235394\nSr In\n10 6\ndirect\n0.028032 0.528032 0.707660 Sr\n0.320372 0.820373 0.292339 Sr\n0.971967 0.471968 0.292339 Sr\n0.500000 0.500000 -0.000000 Sr\n0.820372 0.971968 0.292339 Sr\n0.528032 0.679627 0.707660 Sr\n0.679627 0.179627 0.707660 Sr\n0.179627 0.028032 0.707660 Sr\n0.471967 0.320373 0.292339 Sr\n0.000000 0.000000 0.000000 Sr\n0.118081 0.381919 0.000000 In\n0.618081 0.118081 -0.000000 In\n0.881918 0.618081 -0.000000 In\n0.749999 0.750000 0.500000 In\n0.381918 0.881919 0.000000 In\n0.250000 0.250000 0.500000 In\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-103910",
"created_at": "2022-09-04T14:36:33.431049Z",
"updated_at": "2022-09-04T14:36:33.431076Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.607267 -0.225306 -1.100287\n-1.919357 4.137696 -0.078208\n-0.381842 0.172862 8.069545\nZn H C O\n1 6 5 4\ndirect\n0.108885 0.444704 0.244551 Zn\n0.607601 0.845693 0.601621 H\n0.609489 0.170758 0.719807 H\n0.068374 0.450568 0.638371 H\n0.261717 0.362930 0.930628 H\n0.062725 0.761585 0.761375 H\n0.629001 0.572669 0.868300 H\n0.252380 -0.000989 0.468627 C\n0.449216 0.937015 0.635952 C\n0.227469 0.677684 0.728337 C\n0.424447 0.597140 0.893935 C\n0.568719 0.865827 0.043459 C\n0.017486 0.758760 0.359025 O\n0.331705 0.301188 0.446831 O\n0.822517 0.133955 0.037476 O\n0.440976 0.834566 0.165332 O\n",
"nsites": 16,
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"elements": [
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"H",
"C",
"O"
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"density_atomic": 0.10736371698187862,
"volume": 149.02613703939255,
"volume_molar": 5.609102338564198,
"formula_full": "Zn1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
},
{
"id": "jvasp-42837",
"created_at": "2022-09-04T14:36:08.869892Z",
"updated_at": "2022-09-04T14:36:08.869919Z",
"structure_string": "Li4 Mn3 O1 F8\n1.0\n-0.000000 2.947873 -0.000000\n-4.852173 1.473936 0.000465\n-2.398014 0.000000 11.294763\nLi Mn O F\n4 3 1 8\ndirect\n0.140863 0.718278 0.548113 Li\n0.768765 0.462470 0.126860 Li\n0.861305 0.277387 0.442387 Li\n-0.002542 0.005083 0.006665 Li\n0.561155 0.877690 0.289543 Mn\n0.243374 0.513252 0.880798 Mn\n0.426043 0.147914 0.718781 Mn\n0.871662 0.256676 0.836446 O\n0.626961 0.746079 0.962699 F\n0.091602 0.816796 0.708368 F\n0.128550 0.742903 0.166610 F\n0.200193 0.599614 0.394011 F\n0.802500 0.395000 0.593795 F\n0.900330 0.199339 0.278607 F\n0.375284 0.249433 0.063230 F\n0.503963 0.992077 0.483083 F\n",
"nsites": 16,
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],
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"density": 3.706116307130937,
"density_atomic": 0.09903909209562074,
"volume": 161.55236948812336,
"volume_molar": 6.080569432306301,
"formula_full": "Li4 Mn3 O1 F8",
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"formula_anonymous": "AB3C4D8",
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},
{
"id": "jvasp-85688",
"created_at": "2022-09-04T14:36:20.806531Z",
"updated_at": "2022-09-04T14:36:20.806561Z",
"structure_string": "Ce4 Ni4 Sn4 H4\n1.0\n7.269184 0.000000 0.000000\n0.000000 8.297821 0.000000\n0.000000 0.000000 4.352847\nCe Ni Sn H\n4 4 4 4\ndirect\n0.511304 0.192966 0.242753 Ce\n0.488697 0.807034 0.742753 Ce\n0.988696 0.692966 0.742753 Ce\n0.011303 0.307034 0.242753 Ce\n0.284485 0.603604 0.242745 Ni\n0.715515 0.396396 0.742745 Ni\n0.215515 0.103604 0.742745 Ni\n0.784484 0.896396 0.242745 Ni\n0.170885 0.926299 0.242749 Sn\n0.829115 0.073701 0.742750 Sn\n0.329115 0.426299 0.742750 Sn\n0.670884 0.573701 0.242749 Sn\n0.943005 0.420006 0.742754 H\n0.056995 0.579994 0.242754 H\n0.556995 0.920005 0.242754 H\n0.443005 0.079994 0.742754 H\n",
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],
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"density": 8.058100459489554,
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"volume": 262.55671271871245,
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"formula_full": "Ce4 Ni4 Sn4 H4",
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"spacegroup": 62
},
{
"id": "jvasp-43306",
"created_at": "2022-09-04T14:36:08.638521Z",
"updated_at": "2022-09-04T14:36:08.638545Z",
"structure_string": "Ni4 P2 O10\n1.0\n0.000000 5.327171 -0.000000\n2.663585 -2.663585 5.900111\n5.327171 0.000000 0.000000\nNi P O\n4 2 10\ndirect\n0.499999 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.499999 0.500000 0.500000 Ni\n0.124999 0.750000 0.125001 P\n0.875000 0.250000 0.875000 P\n0.805221 0.110440 0.189687 O\n0.300126 0.610440 0.194780 O\n0.375000 0.250000 0.375000 O\n0.810312 0.610440 0.194780 O\n0.194778 0.889560 0.300128 O\n0.805221 0.110440 0.699873 O\n0.699873 0.389560 0.805221 O\n0.189687 0.389560 0.805221 O\n0.624999 0.750000 0.625001 O\n0.194778 0.889560 0.810314 O\n",
"nsites": 16,
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"volume": 167.43778013446772,
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"formula_full": "Ni4 P2 O10",
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"spacegroup": 141
},
{
"id": "jvasp-22588",
"created_at": "2022-09-04T14:36:11.170645Z",
"updated_at": "2022-09-04T14:36:11.170666Z",
"structure_string": "Cl4 F12\n1.0\n4.394603 0.000000 0.000000\n-0.000000 6.127054 0.000000\n0.000000 0.000000 8.609309\nCl F\n4 12\ndirect\n0.616618 0.749999 0.841416 Cl\n0.383381 0.250000 0.158584 Cl\n0.883381 0.749999 0.341416 Cl\n0.116618 0.250000 0.658584 Cl\n0.909329 0.749999 0.959133 F\n0.368654 0.962775 0.151947 F\n0.131346 0.962775 0.651947 F\n0.590670 0.749999 0.459133 F\n0.131346 0.537223 0.651947 F\n0.090671 0.250000 0.040867 F\n0.368654 0.537223 0.151947 F\n0.631345 0.462776 0.848054 F\n0.868654 0.462776 0.348053 F\n0.631345 0.037224 0.848054 F\n0.868654 0.037224 0.348053 F\n0.409329 0.250000 0.540867 F\n",
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"volume": 231.81399490393514,
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},
{
"id": "jvasp-48416",
"created_at": "2022-09-04T14:36:03.842240Z",
"updated_at": "2022-09-04T14:36:03.842268Z",
"structure_string": "Na2 Co6 O8\n1.0\n5.323426 0.000011 -0.000798\n0.000065 5.581501 -0.000766\n0.001106 0.001213 6.588006\nNa Co O\n2 6 8\ndirect\n0.005541 0.835026 0.999981 Na\n0.505539 0.164975 0.500027 Na\n0.495622 0.187920 0.000018 Co\n0.006173 0.335028 0.255046 Co\n0.506168 0.664964 0.244951 Co\n-0.004380 0.812079 0.499985 Co\n0.506184 0.664969 0.755039 Co\n0.006178 0.335042 0.744957 Co\n0.136724 0.223218 0.000003 O\n0.564732 0.847528 -0.000009 O\n0.150144 0.646693 0.280074 O\n0.650148 0.353295 0.219928 O\n0.064729 0.152470 0.500010 O\n0.636723 0.776785 0.499987 O\n0.650160 0.353306 0.780102 O\n0.150165 0.646697 0.719901 O\n",
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],
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},
{
"id": "jvasp-85635",
"created_at": "2022-09-04T14:36:15.073468Z",
"updated_at": "2022-09-04T14:36:15.073494Z",
"structure_string": "Fe13 Co3\n1.0\n5.677656 -0.000003 0.000001\n-0.000003 5.677658 0.000000\n0.000001 0.000000 5.671954\nFe Co\n13 3\ndirect\n0.000000 0.500000 0.500000 Fe\n0.249733 0.750269 0.750479 Fe\n0.750268 0.249732 0.249519 Fe\n0.750268 0.249732 0.750479 Fe\n0.750269 0.750269 0.750479 Fe\n0.500001 0.500000 0.500001 Fe\n0.249732 0.750269 0.249521 Fe\n0.249732 0.249732 0.750479 Fe\n0.249733 0.249733 0.249520 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000001 Fe\n0.750269 0.750269 0.249519 Fe\n0.500000 0.000000 -0.000000 Fe\n0.500001 0.500000 -0.000000 Co\n-0.000000 -0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
"nsites": 16,
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"elements": [
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],
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"volume": 182.8399124163723,
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"formula_full": "Fe13 Co3",
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"spacegroup": 123
},
{
"id": "jvasp-97402",
"created_at": "2022-09-04T14:36:20.145179Z",
"updated_at": "2022-09-04T14:36:20.145201Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.062357 0.000000 0.000000\n0.000000 7.182381 0.000000\n0.000000 0.000000 8.471726\nCu Hg S I\n4 4 4 4\ndirect\n0.293368 0.077102 0.357037 Cu\n0.793368 0.922898 0.642963 Cu\n0.793368 0.422898 0.857037 Cu\n0.293368 0.577102 0.142963 Cu\n0.189346 0.032831 0.946766 Hg\n0.689346 0.967169 0.053235 Hg\n0.689346 0.467169 0.446766 Hg\n0.189346 0.532831 0.553235 Hg\n0.875399 0.117521 0.841696 S\n0.375398 0.882479 0.158305 S\n0.375398 0.382479 0.341696 S\n0.875399 0.617521 0.658305 S\n0.408358 0.915633 0.624247 I\n0.908358 0.084367 0.375754 I\n0.908358 0.584367 0.124246 I\n0.408358 0.415633 0.875754 I\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.539849007112141,
"density_atomic": 0.03723316674075217,
"volume": 429.7243936140355,
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"formula_full": "Cu4 Hg4 S4 I4",
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"formula_anonymous": "ABCD",
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"spacegroup": 33
}
]
}