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"results": [
{
"id": "jvasp-99313",
"created_at": "2022-09-04T14:36:31.863129Z",
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"structure_string": "Na4 Er4 P16 O48\n1.0\n7.167550 -0.002679 0.000000\n-0.118782 9.630544 0.000000\n0.000000 0.000000 12.984137\nNa Er P O\n4 4 16 48\ndirect\n0.499929 0.060918 0.779228 Na\n-0.000071 0.560918 0.720773 Na\n0.500071 0.939081 0.220773 Na\n0.000071 0.439081 0.279227 Na\n0.986136 0.023594 0.216146 Er\n0.513864 0.476406 0.716146 Er\n0.013864 0.976406 0.783854 Er\n0.486136 0.523594 0.283854 Er\n0.150123 0.305422 0.870075 P\n0.650123 0.805421 0.629925 P\n0.849878 0.694578 0.129925 P\n0.375266 0.761628 0.884800 P\n0.749443 0.246356 0.896448 P\n0.750557 0.253644 0.396448 P\n0.730806 0.800663 0.408700 P\n0.250557 0.753643 0.103552 P\n0.124735 0.738372 0.384800 P\n0.230806 0.300663 0.091300 P\n0.269195 0.199337 0.591300 P\n0.769195 0.699337 0.908701 P\n0.249443 0.746356 0.603552 P\n0.624735 0.238372 0.115200 P\n0.875266 0.261628 0.615201 P\n0.349877 0.194578 0.370075 P\n0.413282 0.205532 0.079892 O\n0.433243 0.294398 0.609398 O\n0.727123 0.893276 0.715469 O\n0.272878 0.106723 0.284532 O\n0.129332 0.854202 0.308571 O\n0.370668 0.645798 0.808571 O\n0.870668 0.145798 0.691430 O\n0.629332 0.354202 0.191430 O\n0.913282 0.705532 0.420108 O\n0.586718 0.794467 0.920108 O\n0.086718 0.294468 0.579892 O\n0.227123 0.393277 0.784532 O\n0.205315 0.602505 0.352801 O\n0.930668 0.339119 0.870853 O\n0.787153 0.093273 0.891861 O\n0.287154 0.593273 0.608140 O\n0.212847 0.906726 0.108140 O\n0.909351 0.202315 0.330996 O\n0.590649 0.297685 0.830996 O\n0.090649 0.797685 0.669004 O\n0.712847 0.406727 0.391861 O\n0.409351 0.702315 0.169004 O\n0.236880 0.082420 0.665486 O\n0.736880 0.582420 0.834514 O\n0.763121 0.917579 0.334514 O\n0.705315 0.102505 0.147199 O\n0.794685 0.397494 0.647199 O\n0.294685 0.897494 0.852801 O\n0.263120 0.417580 0.165486 O\n0.430668 0.839119 0.629148 O\n0.566757 0.705601 0.390602 O\n0.933243 0.794398 0.890602 O\n0.569332 0.160880 0.370853 O\n0.216688 0.797992 0.487646 O\n0.283313 0.702007 0.987646 O\n0.783313 0.202008 0.512354 O\n0.716687 0.297992 0.012354 O\n0.780918 0.629866 0.021988 O\n0.772878 0.606723 0.215469 O\n0.719082 0.870133 0.521988 O\n0.280918 0.129866 0.478013 O\n0.323698 0.348306 0.368941 O\n0.176303 0.151693 0.868942 O\n0.676303 0.651693 0.631059 O\n0.823698 0.848306 0.131059 O\n0.066757 0.205602 0.109398 O\n0.219082 0.370134 0.978013 O\n0.069332 0.660880 0.129147 O\n",
"nsites": 72,
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],
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"volume": 896.2571599049805,
"volume_molar": 7.4963705195911405,
"formula_full": "Na4 Er4 P16 O48",
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"formula_anonymous": "ABC4D12",
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},
{
"id": "jvasp-100943",
"created_at": "2022-09-04T14:36:36.442598Z",
"updated_at": "2022-09-04T14:36:36.442633Z",
"structure_string": "Mg1 Ga1 Cu3 Se4\n1.0\n5.812886 -0.000000 0.000000\n0.000000 5.812886 0.000000\n-0.000000 -0.000000 5.812886\nMg Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.246350 0.246350 0.246350 Se\n0.753651 0.753651 0.246350 Se\n0.246350 0.753651 0.753651 Se\n0.753651 0.246350 0.753651 Se\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.04582126681959269,
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"volume_molar": 13.142676268009676,
"formula_full": "Mg1 Ga1 Cu3 Se4",
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"formula_anonymous": "ABC3D4",
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},
{
"id": "jvasp-98856",
"created_at": "2022-09-04T14:36:13.490814Z",
"updated_at": "2022-09-04T14:36:13.490844Z",
"structure_string": "Mn2 Nb4 Zn4 O16\n1.0\n5.255548 0.027531 0.063106\n-0.008589 5.573771 -1.716366\n0.170201 -0.027661 9.817729\nMn Nb Zn O\n2 4 4 16\ndirect\n0.250000 0.376839 -0.000000 Mn\n0.750000 0.623161 -0.000000 Mn\n0.254289 0.945916 0.218754 Nb\n0.745711 0.054083 0.781246 Nb\n0.754289 0.272838 0.218754 Nb\n0.245711 0.727162 0.781246 Nb\n0.263777 0.119553 0.564455 Zn\n0.236223 0.555098 0.435545 Zn\n0.736223 0.880447 0.435545 Zn\n0.763777 0.444902 0.564455 Zn\n0.555666 0.729960 0.650563 O\n0.944334 0.079397 0.349437 O\n0.869582 0.551475 0.383449 O\n0.099992 0.192773 0.124370 O\n0.369581 0.831973 0.383449 O\n0.055666 0.920603 0.650563 O\n0.444334 0.270040 0.349437 O\n0.067385 0.675244 0.106332 O\n0.432615 0.568912 0.893668 O\n0.932615 0.324756 0.893668 O\n0.567385 0.431088 0.106332 O\n0.599992 0.931597 0.124370 O\n0.900008 0.807227 0.875630 O\n0.400008 0.068403 0.875630 O\n0.130418 0.448524 0.616551 O\n0.630419 0.168026 0.616551 O\n",
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"elements": [
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{
"id": "jvasp-43972",
"created_at": "2022-09-04T14:36:18.165719Z",
"updated_at": "2022-09-04T14:36:18.165745Z",
"structure_string": "Li4 Mn2 B4 O12\n1.0\n0.000000 5.336632 0.052350\n7.698597 0.000000 0.000000\n0.000000 -2.720435 -5.176057\nLi Mn B O\n4 2 4 12\ndirect\n0.610801 0.435078 0.808287 Li\n0.389198 0.935079 0.691714 Li\n0.610801 0.064922 0.308287 Li\n0.389198 0.564922 0.191714 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.125991 0.258988 0.873566 B\n0.874007 0.758988 0.626435 B\n0.125992 0.241012 0.373566 B\n0.874008 0.741012 0.126435 B\n0.880960 0.263942 0.399055 O\n0.119039 0.763942 0.100945 O\n0.228530 0.082205 0.348049 O\n0.275383 0.395627 0.415438 O\n0.724616 0.604374 0.584563 O\n0.275383 0.104374 0.915438 O\n0.880960 0.236058 0.899056 O\n0.119039 0.736059 0.600945 O\n0.228530 0.417795 0.848050 O\n0.771469 0.582206 0.151951 O\n0.771469 0.917795 0.651951 O\n0.724616 0.895627 0.084563 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.9267226084725473,
"density_atomic": 0.10398954503061647,
"volume": 211.559729331663,
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"formula_full": "Li4 Mn2 B4 O12",
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{
"id": "jvasp-52825",
"created_at": "2022-09-04T14:36:13.762685Z",
"updated_at": "2022-09-04T14:36:13.762716Z",
"structure_string": "Rb3 H3 Se3 O12\n1.0\n-4.631904 0.003311 0.003781\n-0.077088 -7.516054 -0.003675\n2.228007 3.732364 9.636576\nRb H Se O\n3 3 3 12\ndirect\n0.997883 0.492660 0.000268 Rb\n0.427913 0.919944 0.670295 Rb\n0.570698 0.251099 0.328702 Rb\n0.457083 0.873156 0.008111 H\n0.852890 0.554277 0.685036 H\n0.147236 0.870641 0.316379 H\n0.989522 0.001218 0.997150 Se\n0.295312 0.407016 0.665143 Se\n0.706943 0.742462 0.334527 Se\n0.929833 0.848872 0.260355 O\n0.070532 0.588447 0.740264 O\n0.918456 0.691763 0.461423 O\n0.085079 0.231694 0.537813 O\n0.475646 0.908672 0.393667 O\n0.290593 0.891350 0.064303 O\n0.945629 0.187608 0.131101 O\n0.065671 0.060863 0.871439 O\n0.468027 0.346506 0.795222 O\n0.706295 0.834714 0.935652 O\n0.524728 0.513551 0.606590 O\n0.536121 0.553897 0.203775 O\n",
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],
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"density": 3.4068516905959405,
"density_atomic": 0.06259586468737265,
"volume": 335.48542072039294,
"volume_molar": 9.620668697647748,
"formula_full": "Rb3 H3 Se3 O12",
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"formula_anonymous": "ABCD4",
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"spacegroup": 1
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{
"id": "jvasp-43498",
"created_at": "2022-09-04T14:36:35.440981Z",
"updated_at": "2022-09-04T14:36:35.440997Z",
"structure_string": "Ba2 Ti6 N2 O11\n1.0\n3.904715 -0.001929 0.000543\n-1.948722 7.728349 -0.006629\n-0.001671 -1.266554 9.168893\nBa Ti N O\n2 6 2 11\ndirect\n0.547833 0.095852 0.773563 Ba\n0.448262 0.896776 0.235643 Ba\n0.113998 0.228240 0.094341 Ti\n0.170665 0.341574 0.439498 Ti\n0.239079 0.478315 0.771718 Ti\n0.750742 0.501735 0.220818 Ti\n0.831653 0.663516 0.559299 Ti\n0.883356 0.766877 0.911590 Ti\n0.639422 0.279093 0.111313 N\n0.997546 0.995281 0.000140 N\n0.831572 0.663343 0.088535 O\n0.358155 0.716471 0.882839 O\n0.298013 0.596233 0.571152 O\n0.243970 0.488179 0.251365 O\n0.074096 0.148447 0.302929 O\n0.702441 0.405124 0.428854 O\n0.167274 0.334749 0.908534 O\n0.130871 0.261920 0.617003 O\n0.875276 0.750806 0.390575 O\n0.755765 0.511710 0.753634 O\n0.925200 0.850586 0.704285 O\n",
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"formula_full": "Ba2 Ti6 N2 O11",
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"formula_anonymous": "A2B2C6D11",
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{
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"created_at": "2022-09-04T14:36:18.190249Z",
"updated_at": "2022-09-04T14:36:18.190277Z",
"structure_string": "Ba2 Pr4 Ti6 O20\n1.0\n3.891955 0.000000 -0.531972\n0.000000 7.693880 0.000000\n-0.028034 0.000000 14.297834\nBa Pr Ti O\n2 4 6 20\ndirect\n0.261299 0.750000 0.514330 Ba\n0.746969 0.250000 0.485670 Ba\n0.576917 0.250000 0.145590 Pr\n0.431328 0.750000 0.854410 Pr\n0.424147 0.250000 0.840053 Pr\n0.584093 0.750000 0.159947 Pr\n0.004117 0.500000 0.000000 Ti\n0.004117 0.000000 0.000000 Ti\n0.857513 0.505327 0.706791 Ti\n0.857513 0.994673 0.706791 Ti\n0.150723 0.005327 0.293209 Ti\n0.150723 0.494673 0.293209 Ti\n0.635892 0.007327 0.263540 O\n0.127532 0.250000 0.246808 O\n0.150935 0.750000 0.293612 O\n0.937162 0.049290 0.866076 O\n0.796189 0.547320 0.584107 O\n0.071087 0.549290 0.133924 O\n0.372352 0.992673 0.736460 O\n0.937162 0.450710 0.866076 O\n0.504117 0.000000 0.000000 O\n0.988510 0.750000 0.968758 O\n0.880723 0.750000 0.753192 O\n0.019752 0.250000 0.031242 O\n0.635892 0.492673 0.263540 O\n0.071087 0.950710 0.133924 O\n0.504117 0.500000 0.000000 O\n0.372352 0.507327 0.736460 O\n0.212082 0.047320 0.415892 O\n0.796189 0.952680 0.584107 O\n0.212082 0.452680 0.415892 O\n0.857322 0.250000 0.706387 O\n",
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"formula_full": "Ba2 Pr4 Ti6 O20",
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{
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"structure_string": "Ce1 Si2 Ru1 Rh1\n1.0\n3.871237 -0.004984 -4.263266\n-0.581278 3.827351 -4.263266\n0.004290 0.004984 5.758637\nCe Si Ru Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.627282 0.627283 -0.000000 Si\n0.372718 0.372717 0.999999 Si\n0.750001 0.250000 0.500000 Ru\n0.250000 0.750000 0.499999 Rh\n",
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"formula_full": "Ce1 Si2 Ru1 Rh1",
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},
{
"id": "jvasp-43339",
"created_at": "2022-09-04T14:36:13.550819Z",
"updated_at": "2022-09-04T14:36:13.550844Z",
"structure_string": "Ti2 Mn2 P4 O16\n1.0\n0.000000 4.919300 -0.021766\n5.914568 0.000000 0.000000\n0.000000 -0.093375 -9.950356\nTi Mn P O\n2 2 4 16\ndirect\n0.554199 0.250000 0.224263 Ti\n0.445802 0.750000 0.775738 Ti\n0.058070 0.750000 0.274031 Mn\n0.941931 0.250000 0.725970 Mn\n0.581779 0.750000 0.090575 P\n0.132791 0.250000 0.403553 P\n0.867210 0.750000 0.596448 P\n0.418222 0.250000 0.909426 P\n0.279903 0.042023 0.837224 O\n0.279903 0.457978 0.837224 O\n0.712009 0.550604 0.668187 O\n0.712009 0.949397 0.668187 O\n0.167753 0.750000 0.641469 O\n0.157565 0.250000 0.553914 O\n0.842436 0.750000 0.446086 O\n0.720098 0.542023 0.162777 O\n0.287992 0.449397 0.331814 O\n0.287992 0.050603 0.331814 O\n0.723278 0.250000 0.894517 O\n0.720098 0.957978 0.162777 O\n0.276723 0.750000 0.105484 O\n0.342177 0.250000 0.060487 O\n0.832248 0.250000 0.358532 O\n0.657824 0.750000 0.939514 O\n",
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"volume": 289.52294568559483,
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"formula_full": "Ti2 Mn2 P4 O16",
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{
"id": "jvasp-43293",
"created_at": "2022-09-04T14:36:31.859689Z",
"updated_at": "2022-09-04T14:36:31.859723Z",
"structure_string": "Li5 Ti6 Fe1 O16\n1.0\n0.000000 5.889091 0.030207\n5.945022 0.000000 0.000000\n0.000000 -0.090859 -8.389446\nLi Ti Fe O\n5 6 1 16\ndirect\n0.507810 0.500000 0.999348 Li\n0.760484 0.000000 0.882129 Li\n0.990366 0.000000 0.500477 Li\n0.264703 0.500000 0.378863 Li\n0.230937 0.000000 0.120214 Li\n0.747976 0.751288 0.241087 Ti\n0.474224 0.000000 0.492716 Ti\n0.747976 0.248712 0.241087 Ti\n0.248691 0.758391 0.753500 Ti\n0.011805 0.500000 0.010092 Ti\n0.248691 0.241609 0.753500 Ti\n0.738093 0.500000 0.616106 Fe\n0.735330 0.238950 0.491031 O\n0.538749 0.500000 0.248184 O\n0.986508 0.500000 0.240405 O\n0.515706 0.000000 0.260370 O\n0.959698 0.000000 0.259549 O\n0.735330 0.761049 0.491031 O\n0.262907 0.230459 0.517837 O\n0.241586 0.272722 0.978919 O\n0.035516 0.000000 0.748199 O\n0.479038 0.000000 0.740843 O\n0.478771 0.500000 0.747398 O\n0.012538 0.500000 0.753681 O\n0.771033 0.269923 0.018340 O\n0.241586 0.727278 0.978919 O\n0.262907 0.769541 0.517837 O\n0.771033 0.730077 0.018340 O\n",
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"formula_full": "Li5 Ti6 Fe1 O16",
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{
"id": "jvasp-102084",
"created_at": "2022-09-04T14:36:31.887136Z",
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"structure_string": "Na2 Al1 In1 F6\n1.0\n5.304991 0.000000 3.062837\n1.768330 5.001593 3.062837\n0.000000 0.000000 6.125675\nNa Al In F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750001 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500001 In\n0.210512 0.210512 0.789489 F\n0.210512 0.789488 0.789489 F\n0.789488 0.789488 0.210513 F\n0.210512 0.789488 0.210513 F\n0.789488 0.210512 0.789489 F\n0.789488 0.210512 0.210513 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "Al-F-In-Na",
"density": 3.0830281073444215,
"density_atomic": 0.06152520204935354,
"volume": 162.5350208842601,
"volume_molar": 9.78808774194554,
"formula_full": "Na2 Al1 In1 F6",
"formula_reduced": "Na2AlInF6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-107854",
"created_at": "2022-09-04T14:36:36.368044Z",
"updated_at": "2022-09-04T14:36:36.368052Z",
"structure_string": "Rb2 Al1 Cu1 F6\n1.0\n5.060466 -0.000000 2.921661\n1.686822 4.771053 2.921661\n-0.000000 -0.000000 5.843323\nRb Al Cu F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cu\n0.777237 0.222764 0.222763 F\n0.222764 0.222764 0.777235 F\n0.222764 0.777235 0.777236 F\n0.222764 0.777235 0.222764 F\n0.777237 0.222764 0.777235 F\n0.777236 0.777235 0.222764 F\n",
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"elements": [
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],
"chemical_system": "Al-Cu-F-Rb",
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}
]
}