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"results": [
{
"id": "jvasp-43816",
"created_at": "2022-09-04T14:36:16.395632Z",
"updated_at": "2022-09-04T14:36:16.395651Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.001558 -0.032942 0.082724\n-2.491362 4.510547 -0.018994\n-1.548922 -1.931891 9.892364\nLi Fe F\n4 4 12\ndirect\n0.252674 0.512053 0.947568 Li\n0.022075 0.289587 0.570094 Li\n-0.040016 0.717591 0.443378 Li\n0.768541 0.503420 0.056736 Li\n0.577855 0.965981 0.248341 Fe\n0.151943 0.250869 0.246370 Fe\n0.779312 0.751891 0.755033 Fe\n0.492347 0.034197 0.750597 Fe\n0.573114 0.655107 0.354739 F\n0.472572 0.218802 0.136669 F\n0.159558 0.553142 0.123821 F\n0.193307 0.790398 0.863221 F\n0.930852 0.337817 0.391673 F\n0.893050 0.141928 0.880535 F\n0.385941 0.653651 0.621556 F\n0.547595 0.444721 0.875315 F\n0.252622 0.991252 0.355619 F\n0.060056 0.969527 0.621363 F\n0.732347 0.347723 0.644216 F\n0.794272 0.870155 0.113150 F\n",
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{
"id": "jvasp-74351",
"created_at": "2022-09-04T14:36:12.170212Z",
"updated_at": "2022-09-04T14:36:12.170240Z",
"structure_string": "Ti1 Be2 P1\n1.0\n-1.700479 1.700479 3.900414\n1.700479 -1.700479 3.900414\n1.700479 1.700479 -3.900414\nTi Be P\n1 2 1\ndirect\n0.750000 0.250000 0.500000 Ti\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.499999 0.499999 0.000000 P\n",
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"volume": 45.11419827662116,
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"formula_full": "Ti1 Be2 P1",
"formula_reduced": "TiBe2P",
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{
"id": "jvasp-119382",
"created_at": "2022-09-04T14:38:32.036051Z",
"updated_at": "2022-09-04T14:38:32.036079Z",
"structure_string": "Li2 Mn4 P4 O20\n1.0\n6.619758 0.035026 -0.123431\n-3.064869 6.076835 -0.012119\n-0.006665 -0.041805 7.823862\nLi Mn P O\n2 4 4 20\ndirect\n0.204350 0.215398 0.064242 Li\n0.704319 0.215302 0.564241 Li\n0.248434 0.997176 0.749523 Mn\n0.253841 0.503812 0.748001 Mn\n0.753851 0.503813 0.248009 Mn\n0.748444 -0.002823 0.249516 Mn\n0.735996 0.760308 0.589155 P\n0.766054 0.241699 0.914212 P\n0.235996 0.760312 0.089156 P\n0.266056 0.241698 0.414213 P\n0.571108 0.653575 0.735332 O\n0.777365 0.262478 0.323913 O\n0.715905 0.408710 0.016574 O\n0.768726 0.581768 0.486669 O\n0.956535 0.933190 0.674057 O\n0.552928 0.071342 0.818011 O\n0.722125 0.739994 0.176831 O\n0.371725 0.127791 0.531770 O\n0.425693 0.351581 0.263849 O\n0.215898 0.408706 0.516572 O\n0.277364 0.262479 0.823910 O\n0.456543 0.933188 0.174051 O\n0.052933 0.071345 0.318005 O\n0.925683 0.351571 0.763841 O\n0.268715 0.581762 0.986667 O\n0.222116 0.739992 0.676832 O\n0.071116 0.653577 0.235338 O\n0.146182 0.891538 0.973322 O\n0.646183 0.891533 0.473317 O\n0.871732 0.127798 0.031768 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.565369506277157,
"density_atomic": 0.09507281652016995,
"volume": 315.5476096959368,
"volume_molar": 6.334240406901573,
"formula_full": "Li2 Mn4 P4 O20",
"formula_reduced": "LiMn2(PO5)2",
"formula_anonymous": "AB2C2D10",
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"spacegroup": 1
},
{
"id": "jvasp-48538",
"created_at": "2022-09-04T14:37:13.797209Z",
"updated_at": "2022-09-04T14:37:13.797230Z",
"structure_string": "Li1 V2 O1 F5\n1.0\n5.035143 -0.009012 -0.000825\n-2.434206 4.433112 -0.001531\n-2.476263 -1.472337 4.592067\nLi V O F\n1 2 1 5\ndirect\n0.701044 0.346073 0.082901 Li\n0.322815 0.678837 0.985401 V\n0.323163 0.150809 0.455293 V\n0.415336 0.009301 0.218742 O\n0.233147 0.297984 0.748107 F\n0.152979 0.397692 0.216275 F\n0.813111 0.532870 0.719631 F\n0.477890 0.939383 0.750469 F\n0.814346 0.757583 0.236335 F\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.08791035847892148,
"volume": 102.37701399156455,
"volume_molar": 6.850319876063235,
"formula_full": "Li1 V2 O1 F5",
"formula_reduced": "LiV2OF5",
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"spacegroup": 1
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{
"id": "jvasp-33344",
"created_at": "2022-09-04T14:38:06.553123Z",
"updated_at": "2022-09-04T14:38:06.553134Z",
"structure_string": "Sn2 H16 C8 I8\n1.0\n9.334151 -0.000000 0.000000\n-0.000000 9.334151 -0.000000\n-0.000000 0.000000 7.295601\nSn H C I\n2 16 8 8\ndirect\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.298210 0.534299 0.724385 H\n0.701790 0.465701 0.724385 H\n0.798210 0.965701 0.775615 H\n0.465701 0.298210 0.275615 H\n0.965701 0.201790 0.224385 H\n0.534299 0.701790 0.275615 H\n0.034299 0.798210 0.224385 H\n0.201790 0.034299 0.775615 H\n0.240983 0.156916 0.591273 H\n0.740983 0.343084 0.908727 H\n0.759017 0.843084 0.591273 H\n0.343084 0.259017 0.091273 H\n0.843084 0.240983 0.408727 H\n0.656916 0.740983 0.091273 H\n0.156916 0.759017 0.408727 H\n0.259017 0.656916 0.908727 H\n0.343835 0.606783 0.827150 C\n0.156165 0.106783 0.672850 C\n0.656165 0.393217 0.827150 C\n0.843835 0.893217 0.672850 C\n0.393217 0.343835 0.172850 C\n0.606783 0.656165 0.172850 C\n0.106783 0.843835 0.327150 C\n0.893217 0.156165 0.327150 C\n0.059039 0.280769 0.825787 I\n0.280769 0.940961 0.174213 I\n0.780769 0.559039 0.325787 I\n0.719231 0.059039 0.174213 I\n0.219231 0.440961 0.325787 I\n0.940961 0.719231 0.825787 I\n0.559039 0.219231 0.674213 I\n0.440961 0.780769 0.674213 I\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.05348945813049358,
"volume": 635.6392677797027,
"volume_molar": 11.258556303390302,
"formula_full": "Sn2 H16 C8 I8",
"formula_reduced": "SnH8(CI)4",
"formula_anonymous": "AB4C4D8",
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"spacegroup": 114
},
{
"id": "jvasp-116304",
"created_at": "2022-09-04T14:38:41.853863Z",
"updated_at": "2022-09-04T14:38:41.853889Z",
"structure_string": "Li1 Se2\n1.0\n4.235267 0.000000 0.043271\n0.000000 3.419865 0.000000\n-0.052427 0.000000 5.300201\nLi Se\n1 2\ndirect\n0.466638 0.000000 0.133275 Li\n-0.033186 0.000000 -0.150141 Se\n-0.033453 0.000000 0.416866 Se\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.039074665653171525,
"volume": 76.77608879953405,
"volume_molar": 15.411880458435116,
"formula_full": "Li1 Se2",
"formula_reduced": "LiSe2",
"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"id": "jvasp-48674",
"created_at": "2022-09-04T14:35:59.713562Z",
"updated_at": "2022-09-04T14:35:59.713592Z",
"structure_string": "Na4 Fe2 O6\n1.0\n2.755452 5.044550 0.191249\n-2.755452 5.044550 -0.191249\n-1.782355 0.000000 4.895887\nNa Fe O\n4 2 6\ndirect\n0.587465 0.594452 0.491923 Na\n0.259221 0.251774 0.509745 Na\n0.748225 0.740780 0.009745 Na\n0.405548 0.412534 0.991923 Na\n0.951953 0.916964 0.510932 Fe\n0.083036 0.048047 0.010932 Fe\n0.286137 0.862388 0.770257 O\n0.137611 0.713863 0.270257 O\n0.955604 0.625584 0.669694 O\n0.753690 0.145303 0.745251 O\n0.374416 0.044397 0.169694 O\n0.854696 0.246311 0.245251 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.5656835864664447,
"density_atomic": 0.08599381646789404,
"volume": 139.54491721483512,
"volume_molar": 7.002992781752369,
"formula_full": "Na4 Fe2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 9
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{
"id": "jvasp-40360",
"created_at": "2022-09-04T14:37:45.272954Z",
"updated_at": "2022-09-04T14:37:45.272981Z",
"structure_string": "Rb1 Sr1 C1 O3 F1\n1.0\n5.314466 0.000004 0.000000\n-2.657229 4.602321 0.000000\n0.000000 0.000000 4.799705\nRb Sr C O F\n1 1 1 3 1\ndirect\n0.333309 0.666634 0.000000 Rb\n0.666669 0.333340 0.499999 Sr\n0.000011 0.000020 0.499999 C\n0.141174 0.282320 0.499999 O\n0.141138 0.858857 0.499999 O\n0.717718 0.858883 0.499999 O\n0.666687 0.333345 0.000000 F\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.56584313153666,
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"volume": 117.39545232932379,
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"formula_full": "Rb1 Sr1 C1 O3 F1",
"formula_reduced": "RbSrCO3F",
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{
"id": "jvasp-104997",
"created_at": "2022-09-04T14:37:12.610031Z",
"updated_at": "2022-09-04T14:37:12.610056Z",
"structure_string": "Sc2 H2 O4\n1.0\n3.352871 0.000000 0.000000\n-0.000000 3.881802 1.398963\n-0.000000 -0.004454 5.577079\nSc H O\n2 2 4\ndirect\n0.250000 0.665997 0.187013 Sc\n0.750000 0.334004 0.812986 Sc\n0.750000 0.993965 0.416316 H\n0.250000 0.006035 0.583683 H\n0.250000 0.231400 0.057149 O\n0.750000 0.749663 0.437941 O\n0.250000 0.250338 0.562058 O\n0.750000 0.768600 0.942850 O\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.11018132414822306,
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"formula_full": "Sc2 H2 O4",
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"spacegroup": 11
},
{
"id": "jvasp-8576",
"created_at": "2022-09-04T14:37:03.723803Z",
"updated_at": "2022-09-04T14:37:03.723827Z",
"structure_string": "K2 Os1 Cl4 O2\n1.0\n5.863889 0.107106 -2.788500\n-3.551876 5.358915 -0.915758\n0.070990 -0.107106 6.492757\nK Os Cl O\n2 1 4 2\ndirect\n0.499999 0.750000 0.250000 K\n0.500000 0.250000 0.750000 K\n0.000000 0.000000 0.000000 Os\n0.510390 0.755195 0.755196 Cl\n0.489609 0.244804 0.244804 Cl\n-0.000001 0.244803 0.755196 Cl\n-0.000001 0.755195 0.244803 Cl\n-0.000001 0.790654 0.790655 O\n-0.000000 0.209344 0.209344 O\n",
"nsites": 9,
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],
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"density_atomic": 0.043706962551961534,
"volume": 205.916848815569,
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"formula_full": "K2 Os1 Cl4 O2",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-113221",
"created_at": "2022-09-04T14:38:47.389357Z",
"updated_at": "2022-09-04T14:38:47.389381Z",
"structure_string": "Li4 Fe4 F12\n1.0\n6.291371 -0.194317 0.507391\n0.981359 6.217398 0.507391\n0.197574 0.163626 5.702810\nLi Fe F\n4 4 12\ndirect\n0.651879 0.651880 0.856688 Li\n0.679207 0.320793 0.500000 Li\n0.320793 0.679207 0.500000 Li\n0.348120 0.348121 0.143312 Li\n0.765395 0.765395 0.247878 Fe\n0.844623 0.155376 -0.000000 Fe\n0.155377 0.844623 -0.000000 Fe\n0.234604 0.234605 0.752122 Fe\n0.713127 0.066057 0.335688 F\n0.066057 0.713128 0.335688 F\n0.224424 0.536700 0.879633 F\n0.536699 0.224425 0.879633 F\n0.775575 0.463300 0.120367 F\n0.627748 0.627749 0.553912 F\n0.286872 0.933944 0.664312 F\n0.933943 0.286873 0.664312 F\n0.372251 0.372252 0.446088 F\n0.851271 0.851272 0.871842 F\n0.463301 0.775575 0.120367 F\n0.148728 0.148728 0.128158 F\n",
"nsites": 20,
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],
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"volume": 223.07476263887153,
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"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-52803",
"created_at": "2022-09-04T14:36:15.259714Z",
"updated_at": "2022-09-04T14:36:15.259738Z",
"structure_string": "Na1 Ca1 Fe2 Si4 O12\n1.0\n5.150350 0.141722 1.228950\n1.030649 6.518486 0.633616\n-0.222107 0.085997 6.625530\nNa Ca Fe Si O\n1 1 2 4 12\ndirect\n0.250000 0.700300 0.299701 Na\n0.750000 0.304243 0.695758 Ca\n0.249999 0.087813 0.912187 Fe\n0.750000 0.900674 0.099327 Fe\n0.268815 0.196498 0.381480 Si\n0.231184 0.618521 0.803503 Si\n0.764948 0.382960 0.195789 Si\n0.735052 0.804212 0.617041 Si\n0.648705 0.972412 0.793769 O\n0.851294 0.206231 0.027588 O\n0.684628 0.615465 0.103195 O\n0.501202 0.663634 0.634790 O\n0.505329 0.332425 0.373006 O\n0.179493 0.110982 0.617302 O\n0.142350 0.798365 0.966437 O\n0.357649 0.033564 0.201635 O\n0.815372 0.896806 0.384536 O\n-0.005329 0.626995 0.667576 O\n0.320506 0.382698 0.889019 O\n0.998798 0.365210 0.336367 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.5666120449161407,
"density_atomic": 0.08966384016557795,
"volume": 223.05535835925554,
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"formula_full": "Na1 Ca1 Fe2 Si4 O12",
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}
]
}