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{
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"results": [
{
"id": "jvasp-112437",
"created_at": "2022-09-04T14:38:41.244906Z",
"updated_at": "2022-09-04T14:38:41.244923Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.243717 0.019892 0.000008\n-2.309402 4.707838 -0.000010\n-0.000024 0.000020 10.125854\nLi Mn Sn O\n4 4 2 12\ndirect\n0.102411 0.602410 0.750000 Li\n0.397592 0.897590 0.250000 Li\n0.602410 0.102408 0.750000 Li\n0.897590 0.397590 0.250001 Li\n0.337506 0.662498 -0.000001 Mn\n0.837503 0.162494 0.500000 Mn\n0.162497 0.837505 0.499999 Mn\n0.662495 0.337504 0.000002 Mn\n-0.000002 -0.000002 0.000001 Sn\n0.500003 0.500000 0.500000 Sn\n0.560050 0.196015 0.386328 O\n0.303986 0.939950 0.886328 O\n0.439952 0.803984 0.613672 O\n0.196016 0.560049 0.386327 O\n0.939953 0.303985 0.886327 O\n0.158834 0.158833 0.592397 O\n0.841167 0.841166 0.407603 O\n0.658835 0.658835 0.907603 O\n0.341168 0.341167 0.092398 O\n0.803985 0.439949 0.613673 O\n0.060050 0.696016 0.113673 O\n0.696017 0.060051 0.113672 O\n",
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],
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"formula_full": "Li4 Mn4 Sn2 O12",
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{
"id": "jvasp-20493",
"created_at": "2022-09-04T14:37:57.340429Z",
"updated_at": "2022-09-04T14:37:57.340454Z",
"structure_string": "Ta1 O1\n1.0\n2.755120 0.000000 1.590670\n0.918373 2.597553 1.590670\n-0.000000 -0.000000 3.181339\nTa O\n1 1\ndirect\n0.500000 0.499999 0.500001 Ta\n0.000000 0.000000 0.000000 O\n",
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"volume": 22.767475951451196,
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"formula_full": "Ta1 O1",
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"spacegroup": 225
},
{
"id": "jvasp-112070",
"created_at": "2022-09-04T14:38:44.144056Z",
"updated_at": "2022-09-04T14:38:44.144086Z",
"structure_string": "H2 C5 S1 O3\n1.0\n3.649053 0.039207 0.202724\n0.608091 5.344045 1.549247\n0.060252 0.183098 6.484403\nH C S O\n2 5 1 3\ndirect\n0.266221 0.524796 0.643476 H\n0.270630 0.892660 0.274233 H\n0.140396 0.716525 0.623559 C\n0.141136 0.915711 0.423219 C\n0.962010 0.137614 0.445820 C\n0.961228 0.797882 0.786308 C\n0.038371 0.440672 0.101936 C\n0.790685 0.114642 0.704962 S\n0.876411 0.377251 0.302363 O\n0.874191 0.676767 0.001168 O\n0.278082 0.314798 0.029942 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"C",
"S",
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],
"chemical_system": "C-H-O-S",
"density": 1.8847911468729368,
"density_atomic": 0.08784421807408588,
"volume": 125.22167356220123,
"volume_molar": 6.8554776763122405,
"formula_full": "H2 C5 S1 O3",
"formula_reduced": "H2C5SO3",
"formula_anonymous": "AB2C3D5",
"energy_above_hull": 4.860230954545454,
"spacegroup": 1
},
{
"id": "jvasp-107261",
"created_at": "2022-09-04T14:36:57.699626Z",
"updated_at": "2022-09-04T14:36:57.699650Z",
"structure_string": "Mn3 Sn1 H1\n1.0\n3.846709 -0.000000 0.000000\n0.000000 3.846709 0.000000\n0.000000 0.000000 3.846709\nMn Sn H\n3 1 1\ndirect\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 H\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.300654314599026,
"density_atomic": 0.08784195718512813,
"volume": 56.920407516221786,
"volume_molar": 6.8556541235849915,
"formula_full": "Mn3 Sn1 H1",
"formula_reduced": "Mn3SnH",
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"spacegroup": 221
},
{
"id": "jvasp-36176",
"created_at": "2022-09-04T14:37:11.867338Z",
"updated_at": "2022-09-04T14:37:11.867362Z",
"structure_string": "Cr3 Ni1\n1.0\n3.575379 -0.000000 0.000000\n-0.000000 3.575379 0.000000\n-1.787690 -1.787690 3.562197\nCr Ni\n3 1\ndirect\n0.500000 0.500000 -0.000000 Cr\n0.250000 0.750000 0.500000 Cr\n0.750000 0.250000 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.08784112470783717,
"volume": 45.536757564342984,
"volume_molar": 6.855719095161706,
"formula_full": "Cr3 Ni1",
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{
"id": "jvasp-105527",
"created_at": "2022-09-04T14:38:42.835104Z",
"updated_at": "2022-09-04T14:38:42.835143Z",
"structure_string": "Cr2 Rh2 C1\n1.0\n2.714349 0.001720 8.442462\n1.325235 2.368849 8.442462\n0.002931 0.001720 8.868079\nCr Rh C\n2 2 1\ndirect\n0.377390 0.377390 0.377391 Cr\n0.622608 0.622610 0.622610 Cr\n0.878008 0.878010 0.878010 Rh\n0.121990 0.121991 0.121991 Rh\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"Rh",
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],
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"density": 9.388055575858642,
"density_atomic": 0.08783988534998226,
"volume": 56.921750069212834,
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"formula_full": "Cr2 Rh2 C1",
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"spacegroup": 166
},
{
"id": "jvasp-40666",
"created_at": "2022-09-04T14:38:02.283193Z",
"updated_at": "2022-09-04T14:38:02.283223Z",
"structure_string": "Li4 V2 F12\n1.0\n5.287685 -0.022254 -0.005062\n2.515056 4.651300 0.005062\n0.008118 -0.013685 8.312963\nLi V F\n4 2 12\ndirect\n0.044925 0.044937 0.977411 Li\n0.273769 0.273781 0.429144 Li\n0.726219 0.726232 0.929144 Li\n0.955063 0.955076 0.477411 Li\n0.379381 0.379408 0.764686 V\n0.620593 0.620620 0.264686 V\n0.874905 0.353316 0.414206 F\n0.402763 0.865408 0.097292 F\n0.646685 0.125095 0.914206 F\n0.418686 0.418722 0.264565 F\n0.581279 0.581315 0.764565 F\n0.125114 0.646678 0.914252 F\n0.597187 0.134676 0.597247 F\n0.865324 0.402813 0.097247 F\n0.134593 0.597238 0.597291 F\n0.176830 0.176845 0.791197 F\n0.353323 0.874887 0.414252 F\n0.823156 0.823171 0.291197 F\n",
"nsites": 18,
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"elements": [
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"V",
"F"
],
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"density": 2.897983371412119,
"density_atomic": 0.08783912057967343,
"volume": 204.9200843680273,
"volume_molar": 6.855875514529644,
"formula_full": "Li4 V2 F12",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
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"spacegroup": 36
},
{
"id": "jvasp-74521",
"created_at": "2022-09-04T14:35:50.486800Z",
"updated_at": "2022-09-04T14:35:50.486825Z",
"structure_string": "Be2 Cr1 Ge1\n1.0\n3.082358 0.000000 -0.000000\n0.000000 3.082358 -0.000000\n-0.000000 0.000000 4.792999\nBe Cr Ge\n2 1 1\ndirect\n0.000000 0.000000 0.784213 Be\n0.000000 0.000000 0.215788 Be\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
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"Cr",
"Ge"
],
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"density": 5.202106446249012,
"density_atomic": 0.08783882065220579,
"volume": 45.537952015975215,
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"formula_full": "Be2 Cr1 Ge1",
"formula_reduced": "Be2CrGe",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-44250",
"created_at": "2022-09-04T14:38:09.565488Z",
"updated_at": "2022-09-04T14:38:09.565508Z",
"structure_string": "Fe6 O4 F8\n1.0\n4.719128 0.023225 0.001694\n-0.041502 5.619021 -0.034219\n-0.046560 -0.575301 7.731181\nFe O F\n6 4 8\ndirect\n0.457332 0.664508 0.186869 Fe\n0.542669 0.335493 0.813131 Fe\n0.500000 0.000001 0.500000 Fe\n0.998643 0.144428 0.137255 Fe\n0.000000 0.500000 0.500000 Fe\n0.001358 0.855573 0.862744 Fe\n0.797959 0.142469 0.925431 O\n0.703141 0.298723 0.589236 O\n0.202042 0.857532 0.074568 O\n0.296860 0.701278 0.410763 O\n0.800372 0.800777 0.618159 F\n0.199629 0.199224 0.381841 F\n0.200314 0.544527 0.744723 F\n0.290629 0.042803 0.730103 F\n0.310469 0.361363 0.055037 F\n0.709372 0.957197 0.269896 F\n0.689532 0.638638 0.944963 F\n0.799687 0.455474 0.255276 F\n",
"nsites": 18,
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"formula_full": "Fe6 O4 F8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 2
},
{
"id": "jvasp-119023",
"created_at": "2022-09-04T14:38:32.674893Z",
"updated_at": "2022-09-04T14:38:32.674923Z",
"structure_string": "Fe3 Pb1 S2 O14\n1.0\n5.880092 -0.047955 3.651296\n2.006902 5.527217 3.651296\n-0.069028 -0.047955 6.921176\nFe Pb S O\n3 1 2 14\ndirect\n-0.000000 -0.000000 0.500001 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Pb\n0.691571 0.691570 0.691573 S\n0.308429 0.308428 0.308430 S\n0.265858 0.892414 0.265860 O\n0.107586 0.734141 0.734143 O\n0.734141 0.734141 0.107588 O\n0.734141 0.107585 0.734143 O\n0.517645 0.156244 0.156246 O\n0.156245 0.156244 0.517646 O\n0.843755 0.843755 0.482357 O\n0.482354 0.843755 0.843757 O\n0.265859 0.265858 0.892415 O\n0.843755 0.482354 0.843757 O\n0.391599 0.391599 0.391600 O\n0.608400 0.608400 0.608402 O\n0.156245 0.517645 0.156245 O\n0.892413 0.265858 0.265860 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08783816787732095,
"volume": 227.6914521706893,
"volume_molar": 6.855949874103493,
"formula_full": "Fe3 Pb1 S2 O14",
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},
{
"id": "jvasp-11666",
"created_at": "2022-09-04T14:37:31.501436Z",
"updated_at": "2022-09-04T14:37:31.501446Z",
"structure_string": "Cr2 Co2 O8\n1.0\n4.910358 0.066127 -0.000007\n-1.838703 4.553597 0.000064\n0.000046 0.000037 6.077300\nCr Co O\n2 2 8\ndirect\n0.358159 0.641840 0.750000 Cr\n0.641846 0.358160 0.249999 Cr\n0.000000 0.000000 0.000000 Co\n0.000000 0.000001 0.500000 Co\n0.236489 0.763517 0.532237 O\n0.763515 0.236489 0.032238 O\n0.781002 0.734798 0.249997 O\n0.265204 0.219001 0.250000 O\n0.219001 0.265205 0.750002 O\n0.734798 0.781001 0.749999 O\n0.236488 0.763513 0.967761 O\n0.763513 0.236485 0.467761 O\n",
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],
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"formula_full": "Cr2 Co2 O8",
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},
{
"id": "jvasp-52783",
"created_at": "2022-09-04T14:35:44.945631Z",
"updated_at": "2022-09-04T14:35:44.945653Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 7.841846 0.118089\n4.942641 0.000000 0.000000\n0.000000 -1.480853 -8.247660\nLi Mn P O\n4 4 4 16\ndirect\n0.135280 -0.035796 0.541284 Li\n0.648005 0.037027 0.954710 Li\n0.351996 0.537027 0.045290 Li\n0.864721 0.464204 0.458716 Li\n0.486410 0.593731 0.727019 Mn\n0.025392 0.014954 0.178244 Mn\n0.974609 0.514954 0.821756 Mn\n0.513591 0.093731 0.272981 Mn\n0.742249 0.509033 0.099233 P\n0.257752 0.009033 0.900766 P\n0.768752 0.958416 0.620719 P\n0.231249 0.458416 0.379281 P\n0.422946 0.954810 0.034433 O\n0.068365 0.286378 0.395379 O\n0.894386 0.360238 0.038938 O\n0.293355 0.879881 0.742639 O\n0.706645 0.379881 0.257361 O\n0.783813 0.812795 0.126377 O\n0.374905 0.406950 0.528422 O\n0.625096 0.906950 0.471578 O\n0.817487 0.260642 0.645683 O\n0.577055 0.454810 0.965567 O\n0.216188 0.312795 0.873623 O\n0.931635 0.786378 0.604621 O\n0.297251 0.348555 0.226781 O\n0.105615 0.860238 0.961061 O\n0.702750 0.848555 0.773218 O\n0.182514 0.760642 0.354316 O\n",
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],
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"volume": 318.81026502521996,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
}
]
}