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{
"id": "jvasp-101885",
"created_at": "2022-09-04T14:36:55.491499Z",
"updated_at": "2022-09-04T14:36:55.491519Z",
"structure_string": "Sn1 H4 C3 O6\n1.0\n4.732252 0.076801 -0.250544\n-0.059077 5.380664 -1.591464\n0.016835 -0.204433 5.712492\nSn H C O\n1 4 3 6\ndirect\n0.294138 0.932431 0.074665 Sn\n0.765029 0.192556 0.729938 H\n0.468678 0.367452 0.657935 H\n0.397574 0.608250 0.289400 H\n0.245008 0.950670 0.645629 H\n0.844039 0.574608 0.821756 C\n0.787980 0.256591 0.388118 C\n0.697927 0.344043 0.652765 C\n0.355632 0.789372 0.352456 O\n0.191281 0.069389 0.808443 O\n0.113037 0.578815 0.839328 O\n0.705135 0.761793 0.953658 O\n0.596323 0.238966 0.216701 O\n0.045233 0.201966 0.347565 O\n",
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{
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"structure_string": "Mg4 Si2 O8\n1.0\n5.632635 -0.012192 -1.811042\n-2.995692 4.769963 -1.811042\n0.006757 0.012192 5.916621\nMg Si O\n4 2 8\ndirect\n0.125000 0.701741 0.076742 Mg\n0.625000 0.048258 0.923258 Mg\n0.298258 0.375000 0.423258 Mg\n0.951742 0.875000 0.576742 Mg\n0.750000 0.250000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.439160 0.643345 0.807429 O\n0.810840 0.118269 0.704186 O\n0.835917 0.631731 0.192571 O\n0.414083 0.106654 0.295814 O\n0.356654 0.164083 0.795814 O\n0.893345 0.189160 0.307429 O\n0.368269 0.560840 0.204186 O\n0.881731 0.585917 0.692571 O\n",
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"volume": 158.99752132449194,
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"formula_full": "Mg4 Si2 O8",
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{
"id": "jvasp-71744",
"created_at": "2022-09-04T14:36:04.404500Z",
"updated_at": "2022-09-04T14:36:04.404530Z",
"structure_string": "Sc1 Be1 Cl2\n1.0\n-1.796701 1.796701 5.464319\n1.796701 -1.796701 5.464319\n1.796701 1.796701 -5.464319\nSc Be Cl\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Sc\n0.750000 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Cl\n0.250000 0.750000 0.500000 Cl\n",
"nsites": 4,
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"volume": 70.55822636881308,
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"formula_full": "Sc1 Be1 Cl2",
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"spacegroup": 119
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{
"id": "jvasp-1312",
"created_at": "2022-09-04T14:36:20.227374Z",
"updated_at": "2022-09-04T14:36:20.227400Z",
"structure_string": "B1 P1\n1.0\n2.788641 -0.000000 1.610022\n0.929547 2.629156 1.610022\n-0.000000 -0.000000 3.220045\nB P\n1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 P\n",
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"elements": [
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"volume": 23.608636468476885,
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{
"id": "jvasp-97878",
"created_at": "2022-09-04T14:36:20.035257Z",
"updated_at": "2022-09-04T14:36:20.035283Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n10.536033 0.000000 -3.725050\n-5.268017 9.124473 -3.725050\n0.000000 0.000000 11.175151\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.500000 -0.000000 0.039776 Li\n0.039775 0.500000 -0.000000 Li\n-0.000000 0.039776 0.500000 Li\n-0.000000 0.543322 0.500000 Li\n0.543322 0.500000 -0.000000 Li\n0.956677 0.956677 0.956677 Li\n0.460224 0.460224 0.460224 Li\n0.500000 -0.000000 0.543322 Li\n0.336125 0.086125 0.250000 Ca\n0.413875 0.750000 0.163875 Ca\n0.086125 0.250000 0.336125 Ca\n0.656227 0.250000 0.906227 Ca\n0.843772 0.750000 0.593772 Ca\n0.906227 0.656227 0.250000 Ca\n0.163875 0.413875 0.750000 Ca\n0.749999 0.593772 0.843772 Ca\n0.249999 0.906227 0.656227 Ca\n0.593772 0.843772 0.750000 Ca\n0.750000 0.163875 0.413875 Ca\n0.250000 0.336125 0.086125 Ca\n0.459641 0.235791 0.035286 Be\n0.264208 0.723850 0.799495 Be\n0.075644 0.776149 0.040358 Be\n0.799495 0.264209 0.723850 Be\n0.235791 0.035286 0.459641 Be\n0.464713 0.700505 0.424355 Be\n0.035286 0.459641 0.235791 Be\n0.040359 0.075645 0.776150 Be\n0.776149 0.040359 0.075645 Be\n0.723850 0.799495 0.264209 Be\n0.424355 0.464714 0.700505 Be\n0.700505 0.424355 0.464714 Be\n0.531460 0.734708 0.955946 Si\n0.544053 0.278761 0.575513 Si\n0.221238 0.765292 0.296752 Si\n0.924486 0.203248 0.968540 Si\n0.296752 0.221239 0.765292 Si\n0.955946 0.531460 0.734708 Si\n0.968539 0.924486 0.203247 Si\n0.575513 0.544053 0.278761 Si\n0.278761 0.575513 0.544053 Si\n0.203247 0.968540 0.924486 Si\n0.734707 0.955946 0.531460 Si\n0.765292 0.296752 0.221239 Si\n0.595299 0.206936 0.088854 O\n0.859953 0.409554 0.182365 O\n0.273298 0.449073 0.590429 O\n0.591122 0.707743 0.094291 O\n0.409554 0.182366 0.859953 O\n0.411145 0.618082 0.506445 O\n0.888363 0.881918 0.293064 O\n0.088854 0.595299 0.206936 O\n0.772811 0.090446 0.950399 O\n0.496832 0.405709 0.113452 O\n0.618082 0.506445 0.411146 O\n0.175775 0.226702 0.817131 O\n0.449073 0.590429 0.273298 O\n0.881918 0.293064 0.888363 O\n0.324225 0.141356 0.050926 O\n0.094291 0.591123 0.707743 O\n0.317634 0.727188 0.677588 O\n0.640046 0.822412 0.549601 O\n0.226701 0.817131 0.175775 O\n0.908877 0.003168 0.116620 O\n0.293063 0.888363 0.881918 O\n0.707743 0.094291 0.591123 O\n0.003168 0.116620 0.908877 O\n0.383379 0.386548 0.792257 O\n0.182365 0.859953 0.409554 O\n0.506445 0.411146 0.618082 O\n0.549600 0.640046 0.822412 O\n0.727188 0.677588 0.317634 O\n0.909570 0.358644 0.682869 O\n0.677588 0.317634 0.727188 O\n0.950399 0.772811 0.090445 O\n0.682868 0.909570 0.358644 O\n0.386547 0.792257 0.383379 O\n0.904700 0.993555 0.611636 O\n0.141356 0.050926 0.324225 O\n0.792257 0.383380 0.386548 O\n0.611636 0.904700 0.993554 O\n0.822412 0.549601 0.640046 O\n0.090445 0.950399 0.772811 O\n0.817131 0.175775 0.226702 O\n0.050926 0.324225 0.141356 O\n0.206936 0.088854 0.595299 O\n0.993554 0.611637 0.904700 O\n0.116620 0.908877 0.003168 O\n0.113452 0.496832 0.405709 O\n0.405709 0.113452 0.496832 O\n0.358644 0.682869 0.909570 O\n0.590429 0.273298 0.449073 O\n0.500000 -0.000000 0.209132 F\n-0.000000 0.709169 0.500000 F\n0.709169 0.500000 -0.000000 F\n0.500000 -0.000000 0.709169 F\n-0.000000 0.209132 0.500000 F\n0.209132 0.500000 -0.000000 F\n0.290868 0.290868 0.290868 F\n0.790830 0.790830 0.790830 F\n",
"nsites": 100,
"nelements": 6,
"elements": [
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"F"
],
"chemical_system": "Be-Ca-F-Li-O-Si",
"density": 2.9391971807863135,
"density_atomic": 0.09308113864463692,
"volume": 1074.3315075009746,
"volume_molar": 6.469775561073864,
"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
"formula_reduced": "Li2Ca3Be3Si3(O6F)2",
"formula_anonymous": "A2B2C3D3E3F12",
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"spacegroup": 199
},
{
"id": "jvasp-90270",
"created_at": "2022-09-04T14:35:49.744635Z",
"updated_at": "2022-09-04T14:35:49.744661Z",
"structure_string": "Rb1 Be2 B1 O3 F2\n1.0\n0.000000 -4.474434 0.000000\n-3.612381 2.237216 1.401757\n0.047379 0.000000 -7.019153\nRb Be B O F\n1 2 1 3 2\ndirect\n0.004943 0.000000 0.000000 Rb\n0.200345 0.390915 0.586387 Be\n0.809430 0.609085 0.413612 Be\n0.504894 -0.000000 0.500000 B\n0.813056 -0.000000 0.500000 O\n0.196716 0.691817 0.499984 O\n0.504898 0.308182 0.500015 O\n0.730449 0.451187 0.176837 F\n0.279262 0.548813 0.823162 F\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.07953626114503501,
"volume": 113.15593504688921,
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"formula_full": "Rb1 Be2 B1 O3 F2",
"formula_reduced": "RbBe2BO3F2",
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"spacegroup": 155
},
{
"id": "jvasp-48150",
"created_at": "2022-09-04T14:36:46.395633Z",
"updated_at": "2022-09-04T14:36:46.395648Z",
"structure_string": "Li4 Co2 Si4 O12\n1.0\n2.872880 4.798655 0.114742\n-2.872880 4.798655 -0.114742\n-0.220061 0.000000 9.210230\nLi Co Si O\n4 2 4 12\ndirect\n0.609972 0.725368 0.881381 Li\n0.274633 0.390029 0.381381 Li\n0.725368 0.609972 0.618619 Li\n0.390029 0.274633 0.118619 Li\n0.248874 0.248874 0.750000 Co\n0.751128 0.751128 0.250000 Co\n0.139110 0.794783 0.634252 Si\n0.205218 0.860891 0.134252 Si\n0.794783 0.139110 0.865748 Si\n0.860891 0.205218 0.365748 Si\n0.757644 0.520249 0.412959 O\n0.479752 0.242357 0.912959 O\n0.000000 0.000000 0.000000 O\n0.121942 0.121942 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.371104 0.855303 0.706773 O\n0.520250 0.757644 0.087041 O\n0.242357 0.479751 0.587041 O\n0.144698 0.628897 0.206773 O\n0.855303 0.371104 0.793227 O\n0.878059 0.878059 0.750000 O\n0.628897 0.144698 0.293227 O\n",
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"volume": 254.1860586806487,
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"formula_full": "Li4 Co2 Si4 O12",
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},
{
"id": "jvasp-4603",
"created_at": "2022-09-04T14:35:59.287184Z",
"updated_at": "2022-09-04T14:35:59.287200Z",
"structure_string": "Mn2 P2 S6\n1.0\n5.995433 0.000510 -0.900892\n-3.201087 5.069346 -0.900892\n0.001377 0.002498 6.767986\nMn P S\n2 2 6\ndirect\n0.332534 0.667466 0.000000 Mn\n0.667465 0.332535 0.000000 Mn\n0.057123 0.057123 0.171705 P\n0.942877 0.942878 0.828296 P\n0.410172 0.082898 0.251297 S\n0.917102 0.589829 0.748704 S\n0.245247 0.245248 0.751010 S\n0.754753 0.754754 0.248991 S\n0.589828 0.917103 0.748704 S\n0.082898 0.410172 0.251297 S\n",
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"volume": 205.73691938756645,
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},
{
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"created_at": "2022-09-04T14:38:18.809071Z",
"updated_at": "2022-09-04T14:38:18.809101Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n0.000000 8.513021 0.082096\n4.970491 0.000000 0.000000\n0.000000 -5.624257 -8.243491\nLi Mn P O\n2 4 4 16\ndirect\n0.503079 0.569014 0.994655 Li\n0.503079 0.430986 0.494655 Li\n0.494885 0.091642 0.765448 Mn\n0.000557 0.447926 0.230131 Mn\n0.000556 0.552074 0.730131 Mn\n0.494885 0.908358 0.265448 Mn\n0.747409 0.429873 0.364269 P\n0.248515 0.055767 0.885893 P\n0.747409 0.570127 0.864269 P\n0.248515 0.944232 0.385893 P\n0.936533 0.512715 0.391869 O\n0.742327 0.517526 0.512351 O\n0.715144 0.125176 0.333167 O\n0.276404 0.005105 0.049945 O\n0.572651 0.581281 0.213000 O\n0.260206 0.360540 0.852791 O\n0.276403 -0.005105 0.549945 O\n0.572651 0.418719 0.713000 O\n0.742327 0.482473 0.012352 O\n0.057617 0.057874 0.243075 O\n0.422186 0.919007 0.895259 O\n0.936533 0.487285 0.891869 O\n0.260206 0.639460 0.352791 O\n0.715143 0.874824 0.833167 O\n0.057617 0.942126 0.743075 O\n0.422186 0.080993 0.395259 O\n",
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],
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"density": 2.940019916859145,
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"volume": 346.5191866823357,
"volume_molar": 8.02610507016055,
"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 3.091988729442971,
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{
"id": "jvasp-99479",
"created_at": "2022-09-04T14:36:13.939960Z",
"updated_at": "2022-09-04T14:36:13.939981Z",
"structure_string": "K2 Cu1 Sb1 Cl6\n1.0\n6.274799 -0.000000 3.622757\n2.091600 5.915937 3.622757\n-0.000000 -0.000000 7.245513\nK Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.740962 0.259038 0.259038 Cl\n0.259038 0.259038 0.740962 Cl\n0.259038 0.740962 0.740962 Cl\n0.259038 0.740962 0.259038 Cl\n0.740962 0.259038 0.740962 Cl\n0.740962 0.740962 0.259039 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.940118103386089,
"density_atomic": 0.03717983866244763,
"volume": 268.9629745515867,
"volume_molar": 16.19732891977953,
"formula_full": "K2 Cu1 Sb1 Cl6",
"formula_reduced": "K2CuSbCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-13095",
"created_at": "2022-09-04T14:36:32.647024Z",
"updated_at": "2022-09-04T14:36:32.647051Z",
"structure_string": "Mg6 H4 O8\n1.0\n1.526590 -2.644130 0.000000\n1.526590 2.644130 -0.000000\n-0.000000 0.000000 19.437726\nMg H O\n6 4 8\ndirect\n0.333333 0.666667 0.752752 Mg\n0.666667 0.333333 0.627383 Mg\n0.333333 0.666667 0.372618 Mg\n0.666667 0.333333 0.247248 Mg\n0.000000 0.000000 0.121885 Mg\n0.000000 0.000000 0.878116 Mg\n0.666667 0.333333 0.477369 H\n0.333333 0.666667 0.522631 H\n0.666667 0.333333 0.017033 H\n0.333333 0.666667 0.982967 H\n0.000000 0.000000 0.690227 O\n0.666667 0.333333 0.067076 O\n0.000000 0.000000 0.309773 O\n0.333333 0.666667 0.572580 O\n0.666667 0.333333 0.427420 O\n0.333333 0.666667 0.932924 O\n0.666667 0.333333 0.815281 O\n0.333333 0.666667 0.184719 O\n",
"nsites": 18,
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"elements": [
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"density": 2.9402868995228526,
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"volume": 156.92085594830485,
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"formula_full": "Mg6 H4 O8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 164
},
{
"id": "jvasp-36991",
"created_at": "2022-09-04T14:38:05.135069Z",
"updated_at": "2022-09-04T14:38:05.135094Z",
"structure_string": "K1 Ca1 Br3\n1.0\n5.663488 -0.023008 -0.014217\n-0.005135 5.639005 -0.004383\n-0.012470 0.006875 5.639065\nK Ca Br\n1 1 3\ndirect\n0.929543 0.012628 0.010208 K\n0.520170 0.500574 0.498650 Ca\n0.542891 0.502735 -0.001698 Br\n0.024317 0.493837 0.491973 Br\n0.543080 0.000223 0.500870 Br\n",
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"elements": [
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],
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"volume": 180.09014890706914,
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"formula_full": "K1 Ca1 Br3",
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"spacegroup": 8
}
]
}