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"results": [
{
"id": "jvasp-67742",
"created_at": "2022-09-04T14:35:55.404760Z",
"updated_at": "2022-09-04T14:35:55.404782Z",
"structure_string": "Na1 Mn1 Be2\n1.0\n4.331894 0.000000 0.000000\n0.000000 4.331894 0.000000\n0.000000 0.000000 2.441457\nNa Mn Be\n1 1 2\ndirect\n0.000000 0.000000 0.500001 Na\n0.500000 0.500000 0.500001 Mn\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n",
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"volume": 45.81468678075473,
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{
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"created_at": "2022-09-04T14:38:34.939180Z",
"updated_at": "2022-09-04T14:38:34.939194Z",
"structure_string": "Sb1 I3 Cl8\n1.0\n7.067991 0.232158 -0.211019\n-1.168214 6.915764 0.413357\n-0.728862 -0.294095 7.643235\nSb I Cl\n1 3 8\ndirect\n0.000000 0.500000 0.500001 Sb\n0.000000 0.000000 0.000000 I\n0.655767 0.769236 0.823311 I\n0.344234 0.230764 0.176690 I\n0.718928 0.289089 0.569050 Cl\n0.281073 0.710912 0.430951 Cl\n0.497428 0.753149 0.081922 Cl\n0.502573 0.246852 0.918079 Cl\n0.824562 0.785281 0.503893 Cl\n0.175439 0.214720 0.496108 Cl\n0.889082 0.463847 0.195259 Cl\n0.110919 0.536154 0.804742 Cl\n",
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"elements": [
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"volume": 375.33162815314,
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{
"id": "jvasp-11055",
"created_at": "2022-09-04T14:37:30.714001Z",
"updated_at": "2022-09-04T14:37:30.714020Z",
"structure_string": "Ca1 Mn2 Si4 O12\n1.0\n5.299833 -0.050897 0.987635\n1.181505 6.327213 0.589526\n0.026418 0.029683 6.463400\nCa Mn Si O\n1 2 4 12\ndirect\n0.250001 0.699137 0.300861 Ca\n0.750001 0.911265 0.088733 Mn\n0.249999 0.099621 0.900379 Mn\n0.251528 0.205591 0.386073 Si\n0.248472 0.613927 0.794407 Si\n0.759678 0.381145 0.205857 Si\n0.740324 0.794141 0.618856 Si\n0.655199 0.952843 0.811383 O\n0.844802 0.188617 0.047155 O\n0.684635 0.624011 0.109981 O\n0.815364 0.890018 0.375989 O\n0.291940 0.381414 0.909368 O\n0.505041 0.660374 0.621395 O\n-0.005040 0.378605 0.339625 O\n0.333337 0.037907 0.198517 O\n0.018516 0.640168 0.650589 O\n0.481485 0.349412 0.359831 O\n0.208061 0.090632 0.618585 O\n0.166667 0.801482 0.962094 O\n",
"nsites": 19,
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"elements": [
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"density_atomic": 0.08759675981423676,
"volume": 216.90300006863959,
"volume_molar": 6.8748441983138795,
"formula_full": "Ca1 Mn2 Si4 O12",
"formula_reduced": "CaMn2(SiO3)4",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 5
},
{
"id": "jvasp-8256",
"created_at": "2022-09-04T14:37:08.276198Z",
"updated_at": "2022-09-04T14:37:08.276228Z",
"structure_string": "Ti1 O2\n1.0\n5.178961 -0.504952 -0.299073\n4.600789 2.430916 -0.299073\n4.600789 0.906052 2.275493\nTi O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.601148 0.601149 0.601149 O\n0.398851 0.398852 0.398852 O\n",
"nsites": 3,
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"elements": [
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"density": 3.478080626525555,
"density_atomic": 0.07867757330974283,
"volume": 38.130306690947506,
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"formula_full": "Ti1 O2",
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{
"id": "jvasp-74528",
"created_at": "2022-09-04T14:35:57.981018Z",
"updated_at": "2022-09-04T14:35:57.981027Z",
"structure_string": "Be1 Zn1 P4\n1.0\n0.000000 3.617498 3.617498\n3.617498 0.000000 3.617498\n3.617498 3.617498 0.000000\nBe Zn P\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n0.120853 0.626383 0.626383 P\n0.626383 0.626383 0.626383 P\n0.626383 0.120853 0.626383 P\n0.626383 0.626383 0.120853 P\n",
"nsites": 6,
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],
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"density": 3.478183260559946,
"density_atomic": 0.0633718456368587,
"volume": 94.67926868316181,
"volume_molar": 9.502864717731004,
"formula_full": "Be1 Zn1 P4",
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"spacegroup": 216
},
{
"id": "jvasp-21928",
"created_at": "2022-09-04T14:37:36.621957Z",
"updated_at": "2022-09-04T14:37:36.621972Z",
"structure_string": "Rb3 Na1 Be2 F8\n1.0\n2.877637 -4.984212 -0.000000\n2.877637 4.984212 0.000000\n-0.000000 -0.000000 7.479278\nRb Na Be F\n3 1 2 8\ndirect\n0.333334 0.666668 0.826003 Rb\n0.000000 0.000000 0.500000 Rb\n0.666668 0.333334 0.173997 Rb\n0.000000 0.000000 0.000000 Na\n0.333334 0.666668 0.261726 Be\n0.666668 0.333334 0.738275 Be\n0.370004 0.185002 0.816498 F\n0.629997 0.814999 0.183502 F\n0.814999 0.629997 0.816498 F\n0.814999 0.185002 0.816498 F\n0.333334 0.666668 0.466717 F\n0.666668 0.333334 0.533283 F\n0.185002 0.370004 0.183502 F\n0.185002 0.814999 0.183502 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density_atomic": 0.06525380618404786,
"volume": 214.5468719558382,
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"formula_full": "Rb3 Na1 Be2 F8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 164
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{
"id": "jvasp-12570",
"created_at": "2022-09-04T14:37:08.976103Z",
"updated_at": "2022-09-04T14:37:08.976126Z",
"structure_string": "Nd1 H3 C3 O6\n1.0\n5.685028 -0.002777 -2.709212\n-4.291417 3.728712 -2.709212\n-0.001039 -0.002777 6.297569\nNd H C O\n1 3 3 6\ndirect\n0.136029 0.136029 0.136029 Nd\n0.281812 0.765606 0.765606 H\n0.765606 0.765606 0.281813 H\n0.765606 0.281812 0.765606 H\n0.526175 0.986252 0.526176 C\n0.986252 0.526175 0.526176 C\n0.526175 0.526175 0.986252 C\n0.851420 0.252085 0.252086 O\n0.547379 0.802080 0.547380 O\n0.547379 0.547379 0.802081 O\n0.252085 0.851420 0.252086 O\n0.252085 0.252085 0.851420 O\n0.802080 0.547379 0.547380 O\n",
"nsites": 13,
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-H-Nd-O",
"density": 3.4783208776389314,
"density_atomic": 0.09749936670060229,
"volume": 133.3341993894171,
"volume_molar": 6.176594744961353,
"formula_full": "Nd1 H3 C3 O6",
"formula_reduced": "NdH3(CO2)3",
"formula_anonymous": "AB3C3D6",
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"spacegroup": 160
},
{
"id": "jvasp-49798",
"created_at": "2022-09-04T14:36:35.257100Z",
"updated_at": "2022-09-04T14:36:35.257109Z",
"structure_string": "Li4 Cu2 P2 O8\n1.0\n5.015690 -0.013185 0.016777\n-0.043693 5.271990 -0.056889\n0.020551 -0.105909 6.226106\nLi Cu P O\n4 2 2 8\ndirect\n0.495412 0.160642 0.001869 Li\n-0.000179 0.327082 0.752067 Li\n0.490095 0.673107 0.745410 Li\n0.482781 0.674850 0.249150 Li\n-0.006769 0.787114 0.491051 Cu\n0.016930 0.359922 0.274084 Cu\n0.991826 0.835129 0.990030 P\n0.503441 0.172770 0.507336 P\n0.892437 0.111875 0.986446 O\n0.300734 0.823541 0.998825 O\n0.885613 0.680459 0.790202 O\n0.391187 0.312934 0.711274 O\n0.812697 0.178414 0.514113 O\n0.407125 0.890827 0.501772 O\n0.416567 0.307109 0.297535 O\n0.862694 0.704214 0.188842 O\n",
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"formula_full": "Li4 Cu2 P2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 1
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{
"id": "jvasp-55277",
"created_at": "2022-09-04T14:38:14.384989Z",
"updated_at": "2022-09-04T14:38:14.385009Z",
"structure_string": "Ca4 Y8 S16\n1.0\n3.891924 0.000000 0.000000\n0.000000 12.963118 0.000000\n0.000000 0.000000 13.099409\nCa Y S\n4 8 16\ndirect\n0.749999 0.630375 0.417872 Ca\n0.250000 0.369625 0.582128 Ca\n0.749999 0.130375 0.082128 Ca\n0.250000 0.869625 0.917872 Ca\n0.749999 0.854018 0.203000 Y\n0.250000 0.145982 0.797000 Y\n0.250000 0.645982 0.703000 Y\n0.749999 0.354018 0.297000 Y\n0.749999 0.392132 0.916210 Y\n0.250000 0.107868 0.416210 Y\n0.749999 0.892132 0.583790 Y\n0.250000 0.607868 0.083790 Y\n0.250000 0.533967 0.882492 S\n0.250000 0.217582 0.236092 S\n0.749999 0.782418 0.763908 S\n0.749999 0.966033 0.382492 S\n0.250000 0.033967 0.617508 S\n0.749999 0.466033 0.117508 S\n0.250000 0.756332 0.524885 S\n0.749999 0.028397 0.882704 S\n0.250000 0.256332 0.975115 S\n0.749999 0.743668 0.024885 S\n0.749999 0.528397 0.617296 S\n0.250000 0.471603 0.382704 S\n0.749999 0.282418 0.736092 S\n0.250000 0.971603 0.117296 S\n0.749999 0.243668 0.475115 S\n0.250000 0.717582 0.263908 S\n",
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"density_atomic": 0.04236746738894268,
"volume": 660.8844409545143,
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"formula_full": "Ca4 Y8 S16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-10817",
"created_at": "2022-09-04T14:37:12.347681Z",
"updated_at": "2022-09-04T14:37:12.347718Z",
"structure_string": "Mg1 V4 S8\n1.0\n6.880267 0.011413 0.008070\n3.450017 5.975604 0.000000\n3.450017 1.991868 5.633855\nMg V S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.000001 0.500000 0.500000 V\n0.500001 0.499999 0.000000 V\n0.500001 0.500000 0.500000 V\n0.500001 0.000000 0.500000 V\n0.248312 0.254892 0.254892 S\n0.248312 0.254892 0.741905 S\n0.248312 0.741905 0.254892 S\n0.739470 0.253509 0.253509 S\n0.260532 0.746490 0.746490 S\n0.751690 0.745107 0.258094 S\n0.751690 0.258094 0.745107 S\n0.751690 0.745108 0.745107 S\n",
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"volume": 231.29616465441228,
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{
"id": "jvasp-44763",
"created_at": "2022-09-04T14:38:04.785382Z",
"updated_at": "2022-09-04T14:38:04.785406Z",
"structure_string": "Li4 Mn3 Fe1 P4 O16\n1.0\n0.000000 4.733451 0.000152\n6.080743 0.000000 0.000000\n0.000000 -0.011694 -10.418954\nLi Mn Fe P O\n4 3 1 4 16\ndirect\n0.002613 0.249177 0.002352 Li\n0.002613 0.750822 0.002352 Li\n0.498138 0.750849 0.498570 Li\n0.498138 0.249151 0.498570 Li\n0.971081 0.500000 0.718753 Mn\n0.528322 0.500000 0.219152 Mn\n0.474530 0.000000 0.781251 Mn\n0.032142 0.000000 0.281552 Fe\n0.080734 0.500000 0.407704 P\n0.413165 0.500000 0.908903 P\n0.591002 0.000000 0.094225 P\n0.913495 0.000000 0.589077 P\n0.211523 0.703705 0.336458 O\n0.237417 0.000000 0.592386 O\n0.266688 0.000000 0.097016 O\n0.279610 0.297003 0.838693 O\n0.279610 0.702996 0.838693 O\n0.287518 0.500000 0.046672 O\n0.714092 0.000000 0.955823 O\n0.779354 0.202601 0.659513 O\n0.726849 0.202804 0.163778 O\n0.736991 0.500000 0.906392 O\n0.756860 0.500000 0.406938 O\n0.779354 0.797398 0.659513 O\n0.211523 0.296295 0.336458 O\n0.788237 0.000000 0.451013 O\n0.726849 0.797196 0.163778 O\n0.211554 0.500000 0.544412 O\n",
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],
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"volume": 299.88769021441163,
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"formula_full": "Li4 Mn3 Fe1 P4 O16",
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},
{
"id": "jvasp-44634",
"created_at": "2022-09-04T14:38:16.773926Z",
"updated_at": "2022-09-04T14:38:16.773950Z",
"structure_string": "Li4 V1 Fe3 O8\n1.0\n-5.043156 0.010679 0.012088\n0.011880 -5.531707 0.022585\n0.022670 0.061460 6.402490\nLi V Fe O\n4 1 3 8\ndirect\n0.991442 0.083309 0.618951 Li\n0.501184 0.424751 0.127714 Li\n0.993656 0.573853 0.875127 Li\n0.499547 0.909377 0.376863 Li\n0.501620 0.919278 0.876133 V\n0.989602 0.085544 0.129321 Fe\n0.503622 0.420257 0.622101 Fe\n-0.004722 0.580923 0.374630 Fe\n0.377921 0.071438 0.104217 O\n0.392430 0.079982 0.651016 O\n0.885184 0.415046 0.124047 O\n0.883141 0.416143 0.623688 O\n0.377759 0.576758 0.378152 O\n0.393417 0.612299 0.869567 O\n0.885137 0.913123 0.371598 O\n0.855469 0.917921 0.876885 O\n",
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"elements": [
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],
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"density": 3.4790852104066707,
"density_atomic": 0.08957580844518508,
"volume": 178.61965499078943,
"volume_molar": 6.722954405357315,
"formula_full": "Li4 V1 Fe3 O8",
"formula_reduced": "Li4VFe3O8",
"formula_anonymous": "AB3C4D8",
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}
]
}