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{
"id": "jvasp-108821",
"created_at": "2022-09-04T14:38:20.098380Z",
"updated_at": "2022-09-04T14:38:20.098402Z",
"structure_string": "Li2 V2 O4\n1.0\n4.080085 0.171123 -0.000156\n-1.857919 4.022820 -1.971674\n0.000147 0.000402 3.942557\nLi V O\n2 2 4\ndirect\n0.399117 0.265687 0.877825 Li\n0.599634 0.736091 0.613004 Li\n0.099497 0.774282 0.132097 V\n0.899259 0.227453 0.358697 V\n0.889860 0.256300 0.873124 O\n0.108892 0.745445 0.617677 O\n0.392090 0.243948 0.366948 O\n0.606669 0.757797 0.123855 O\n",
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{
"id": "jvasp-18392",
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"updated_at": "2022-09-04T14:38:12.563709Z",
"structure_string": "H2 S1\n1.0\n2.832402 0.000000 1.635288\n0.944134 2.670414 1.635288\n-0.000000 -0.000000 3.270577\nH S\n2 1\ndirect\n0.749999 0.749999 0.750003 H\n0.250000 0.250000 0.250001 H\n0.000000 0.000000 0.000000 S\n",
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{
"id": "jvasp-106784",
"created_at": "2022-09-04T14:36:50.809031Z",
"updated_at": "2022-09-04T14:36:50.809056Z",
"structure_string": "Li1 Co2 O3\n1.0\n3.683309 0.006889 -3.359567\n-0.328641 2.717954 -4.166320\n-0.036371 -0.006889 4.985191\nLi Co O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.662918 0.662917 -0.000001 Co\n0.337083 0.337082 -0.000000 Co\n0.500000 -0.000000 0.500000 O\n0.186202 0.686201 0.499999 O\n0.813798 0.313798 0.500000 O\n",
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],
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"formula_reduced": "LiCo2O3",
"formula_anonymous": "AB2C3",
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},
{
"id": "jvasp-103798",
"created_at": "2022-09-04T14:37:10.136355Z",
"updated_at": "2022-09-04T14:37:10.136376Z",
"structure_string": "H8 C8 O4\n1.0\n4.852028 -0.000365 0.000010\n-0.000483 4.844444 -0.004847\n-0.000006 0.005896 7.015452\nH C O\n8 8 4\ndirect\n0.733603 0.102139 0.000245 H\n0.942101 0.017656 0.199148 H\n0.233590 0.381769 0.500217 H\n0.442059 0.466415 0.699131 H\n0.942079 0.517554 0.780755 H\n0.733607 0.602133 0.979669 H\n0.442080 0.966312 0.280742 H\n0.233587 0.881761 0.479646 H\n0.095818 0.864004 0.939139 C\n0.595800 0.120029 0.540752 C\n0.595808 0.620007 0.439131 C\n0.448109 0.893676 0.429954 C\n0.095827 0.364025 0.040753 C\n0.448105 0.393703 0.549920 C\n0.948126 0.090303 0.049937 C\n0.948123 0.590277 0.929964 C\n0.825013 0.090627 0.611962 O\n0.825032 0.590584 0.367940 O\n0.325050 0.393533 0.111944 O\n0.325033 0.893491 0.867930 O\n",
"nsites": 20,
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"elements": [
"H",
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],
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"volume": 164.9009880511276,
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"formula_full": "H8 C8 O4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 33
},
{
"id": "jvasp-112852",
"created_at": "2022-09-04T14:38:44.443460Z",
"updated_at": "2022-09-04T14:38:44.443480Z",
"structure_string": "Li3 Mn2 Fe1 O6\n1.0\n6.223850 0.076882 1.576100\n5.542907 2.831677 1.576100\n0.049337 0.012195 5.766162\nLi Mn Fe O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.664627 0.664629 0.665785 Li\n0.335372 0.335373 0.334214 Li\n0.665241 0.665242 0.169495 Mn\n0.334758 0.334760 0.830504 Mn\n-0.000001 0.000001 0.500000 Fe\n0.162400 0.162401 0.404256 O\n0.828310 0.828310 0.070884 O\n0.837599 0.837601 0.595743 O\n0.494545 0.494547 0.737131 O\n0.505454 0.505455 0.262868 O\n0.171689 0.171692 0.929115 O\n",
"nsites": 12,
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],
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"density_atomic": 0.12128819900632917,
"volume": 98.93790243660725,
"volume_molar": 4.965149791436632,
"formula_full": "Li3 Mn2 Fe1 O6",
"formula_reduced": "Li3Mn2FeO6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-119589",
"created_at": "2022-09-04T14:38:53.972012Z",
"updated_at": "2022-09-04T14:38:53.972043Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n7.137852 -0.004376 2.363873\n6.573328 2.782139 2.363873\n0.030364 0.006152 9.959905\nLi Mn Co O\n7 2 3 12\ndirect\n0.162385 0.162385 0.255497 Li\n0.838279 0.838277 0.735944 Li\n0.499364 0.499363 0.277783 Li\n0.171955 0.171954 0.743627 Li\n0.833463 0.833461 0.256009 Li\n0.495027 0.495026 0.729077 Li\n-0.004938 -0.004938 0.503981 Li\n0.000480 0.000480 0.000268 Mn\n0.663077 0.663075 0.496559 Mn\n0.666743 0.666741 0.001167 Co\n0.336069 0.336068 0.501023 Co\n0.333771 0.333770 -0.001230 Co\n0.753181 0.753179 0.609531 O\n0.244457 0.244456 0.895597 O\n0.907412 0.907410 0.387177 O\n0.579795 0.579793 0.889596 O\n0.246740 0.246739 0.388568 O\n0.914905 0.914903 0.890074 O\n0.592436 0.592434 0.379386 O\n0.093179 0.093179 0.613704 O\n0.755905 0.755904 0.104652 O\n0.409812 0.409810 0.620545 O\n0.085810 0.085810 0.110796 O\n0.420705 0.420704 0.110670 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 4.424832028045584,
"density_atomic": 0.1212935857545964,
"volume": 197.86701704538012,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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},
{
"id": "jvasp-96394",
"created_at": "2022-09-04T14:36:11.510705Z",
"updated_at": "2022-09-04T14:36:11.510733Z",
"structure_string": "Al4 H16 N4 F16\n1.0\n5.076894 0.000000 0.000000\n0.000000 5.076894 0.000000\n0.000000 0.000000 12.793718\nAl H N F\n4 16 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.168195 0.001121 0.703485 H\n0.501121 0.668194 0.203485 H\n0.331805 0.501121 0.703485 H\n0.001121 0.831804 0.796515 H\n0.168195 0.001121 0.296515 H\n0.501121 0.668194 0.796515 H\n0.331805 0.501121 0.296515 H\n0.001121 0.831804 0.203485 H\n0.831804 0.998878 0.296515 H\n0.498879 0.331805 0.796515 H\n0.668194 0.498879 0.296515 H\n0.998878 0.168195 0.203485 H\n0.831804 0.998878 0.703485 H\n0.498879 0.331805 0.203485 H\n0.668194 0.498879 0.703485 H\n0.998878 0.168195 0.796515 H\n0.000000 0.000000 0.250000 N\n0.000000 0.000000 0.750000 N\n0.500000 0.500000 0.250000 N\n0.500000 0.500000 0.750000 N\n0.803118 0.803477 0.500000 F\n0.803477 0.196881 0.000000 F\n0.696521 0.696880 0.000000 F\n0.303119 0.696521 0.500000 F\n0.196522 0.803118 0.000000 F\n0.196881 0.196522 0.500000 F\n0.000000 0.500000 0.859475 F\n0.500000 0.000000 0.140525 F\n0.500000 0.000000 0.859475 F\n0.000000 0.500000 0.359475 F\n0.000000 0.500000 0.140525 F\n0.500000 0.000000 0.640525 F\n0.000000 0.500000 0.640525 F\n0.696880 0.303478 0.500000 F\n0.500000 0.000000 0.359475 F\n0.303478 0.303119 0.000000 F\n",
"nsites": 40,
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"elements": [
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"H",
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"F"
],
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"density": 2.437532107503851,
"density_atomic": 0.12130173865285082,
"volume": 329.75619677203963,
"volume_molar": 4.964595583608702,
"formula_full": "Al4 H16 N4 F16",
"formula_reduced": "AlH4NF4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 135
},
{
"id": "jvasp-116855",
"created_at": "2022-09-04T14:38:51.624537Z",
"updated_at": "2022-09-04T14:38:51.624556Z",
"structure_string": "Li7 Ni5 O12\n1.0\n5.135341 -0.009171 -2.580912\n-1.940696 6.008482 -0.676681\n-0.035786 0.039899 6.422083\nLi Ni O\n7 5 12\ndirect\n0.244282 0.672503 0.163690 Li\n0.000000 0.000000 0.000000 Li\n0.747867 0.997028 0.497814 Li\n0.756669 0.676178 0.163308 Li\n0.755716 0.327497 0.836310 Li\n0.252131 0.002972 0.502185 Li\n0.243329 0.323822 0.836691 Li\n0.496720 0.332063 0.329650 Ni\n0.500000 0.000000 0.000000 Ni\n0.000398 0.331311 0.330518 Ni\n-0.000400 0.668689 0.669481 Ni\n0.503278 0.667937 0.670349 Ni\n0.631940 0.319066 0.088504 O\n0.859805 0.660629 0.887501 O\n0.390809 0.018274 0.241504 O\n0.609189 0.981726 0.758495 O\n0.368058 0.680934 0.911496 O\n0.860808 0.015991 0.242008 O\n0.870009 0.346719 0.562776 O\n0.139190 0.984009 0.757991 O\n0.140193 0.339371 0.112499 O\n0.367851 0.349393 0.575118 O\n0.632147 0.650607 0.424881 O\n0.129989 0.653281 0.437223 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.482749231875453,
"density_atomic": 0.1213185670265528,
"volume": 197.82627332506456,
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"formula_full": "Li7 Ni5 O12",
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"formula_anonymous": "A5B7C12",
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"spacegroup": 2
},
{
"id": "jvasp-111654",
"created_at": "2022-09-04T14:38:40.772769Z",
"updated_at": "2022-09-04T14:38:40.772790Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.836979 -0.068999 0.030396\n0.122801 5.591196 1.297972\n-0.135991 -0.126406 12.433062\nLi Mn Co O\n7 2 3 12\ndirect\n0.000033 0.517944 0.979192 Li\n0.500088 0.345982 0.827416 Li\n0.499829 0.669735 0.162626 Li\n-0.000074 0.832856 0.334881 Li\n0.500065 0.991514 0.509324 Li\n0.000200 0.145049 0.682643 Li\n0.500054 0.825204 0.829516 Li\n-0.000016 0.001249 0.993164 Mn\n0.999946 0.332667 0.334861 Mn\n0.500005 0.499348 0.500633 Co\n0.499950 0.166443 0.167800 Co\n0.000034 0.668625 0.669767 Co\n0.000032 0.270767 0.492181 O\n0.499933 0.228708 0.010613 O\n0.000013 0.082970 0.847719 O\n0.999903 0.393005 0.176100 O\n0.499905 0.563966 0.337068 O\n-0.000028 0.721027 0.505760 O\n0.499996 0.892767 0.665891 O\n0.500022 0.774755 0.002536 O\n0.000064 0.587263 0.821483 O\n-0.000006 0.943677 0.162730 O\n0.499989 0.101934 0.329843 O\n0.500064 0.442545 0.656252 O\n",
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],
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 6
},
{
"id": "jvasp-51710",
"created_at": "2022-09-04T14:38:12.995368Z",
"updated_at": "2022-09-04T14:38:12.995396Z",
"structure_string": "Mg2 H6 Os1\n1.0\n3.334948 3.334948 -0.000000\n0.000000 3.334948 3.334948\n3.334948 0.000000 3.334948\nMg H Os\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.255236 0.744764 0.744764 H\n0.255236 0.255236 0.744764 H\n0.255236 0.744764 0.255236 H\n0.744764 0.255236 0.255236 H\n0.744764 0.744764 0.255236 H\n0.744764 0.255236 0.744764 H\n0.000000 0.000000 0.000000 Os\n",
"nsites": 9,
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],
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"density_atomic": 0.12132360711701133,
"volume": 74.18177066990674,
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"formula_full": "Mg2 H6 Os1",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-111648",
"created_at": "2022-09-04T14:38:52.107379Z",
"updated_at": "2022-09-04T14:38:52.107396Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.839418 -0.003879 0.245291\n1.375358 6.140445 0.724476\n0.282582 -0.089544 13.247723\nLi Mn Co O\n8 2 4 14\ndirect\n0.139893 0.932223 0.787701 Li\n0.003621 0.504442 0.488885 Li\n0.863281 0.056602 0.217182 Li\n0.578126 0.207385 0.636662 Li\n0.435035 0.784976 0.345538 Li\n0.267552 0.380268 0.084105 Li\n0.712270 0.636064 0.938686 Li\n0.567439 0.713937 0.151216 Li\n0.002216 0.991673 0.003569 Mn\n0.858953 0.569776 0.712269 Mn\n0.286919 0.854957 0.571335 Co\n0.141265 0.433704 0.283903 Co\n0.714995 0.141476 0.428736 Co\n0.428362 0.287246 0.855864 Co\n0.869718 0.309710 0.950865 O\n0.559478 0.982407 0.898174 O\n0.422278 0.542094 0.613135 O\n0.272130 0.122564 0.333203 O\n-0.009321 0.263363 0.754984 O\n0.843866 0.835759 0.476450 O\n0.708459 0.390595 0.192394 O\n0.133887 0.701777 0.029988 O\n0.725393 0.876778 0.672717 O\n0.584127 0.446166 0.385926 O\n0.432106 0.042834 0.092846 O\n0.155996 0.159557 0.528847 O\n0.005466 0.735197 0.254162 O\n0.296502 0.596464 0.810661 O\n",
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],
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-119622",
"created_at": "2022-09-04T14:38:51.622308Z",
"updated_at": "2022-09-04T14:38:51.622326Z",
"structure_string": "Mg7 V1 H16\n1.0\n5.663869 -0.000000 3.270036\n1.887956 5.339947 3.270036\n-0.000000 -0.000000 6.540072\nMg V H\n7 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.372087 0.883739 0.372087 H\n0.372087 0.372087 0.883739 H\n0.627914 0.627914 0.627913 H\n0.116262 0.627914 0.627913 H\n0.627913 0.116261 0.627913 H\n0.627914 0.627914 0.116261 H\n0.116955 0.116955 0.116955 H\n0.883045 0.883045 0.883045 H\n0.116955 0.649135 0.116955 H\n0.116955 0.116955 0.649134 H\n0.883739 0.372087 0.372087 H\n0.350866 0.883045 0.883045 H\n0.883045 0.350866 0.883045 H\n0.883045 0.883045 0.350866 H\n0.649135 0.116955 0.116955 H\n0.372087 0.372087 0.372087 H\n",
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"elements": [
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],
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}
]
}