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{
"id": "jvasp-44774",
"created_at": "2022-09-04T14:38:06.842125Z",
"updated_at": "2022-09-04T14:38:06.842143Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.220835 0.008556 -0.018347\n0.146769 6.056933 -0.054982\n0.241890 1.589573 7.695335\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.572414 0.875924 0.806791 Li\n0.927088 0.623284 0.692297 Li\n0.070914 0.375192 0.306703 Li\n0.428008 0.125824 0.195370 Li\n0.425903 0.411404 0.825072 Mn\n0.072074 0.086725 0.673481 Mn\n0.575657 0.590996 0.177352 Mn\n0.928842 0.911255 0.323346 Fe\n0.077484 0.740683 0.000806 B\n0.575099 0.240497 0.499806 B\n0.425345 0.761908 0.498278 B\n0.922043 0.256719 0.000704 B\n0.071902 0.155642 0.137645 O\n0.339836 0.714020 0.976428 O\n0.925563 0.836424 0.864002 O\n0.035964 0.341136 0.838632 O\n0.160586 0.787099 0.517767 O\n0.572028 0.662043 0.636091 O\n0.544284 0.847906 0.338249 O\n0.463087 0.156435 0.662751 O\n0.422830 0.340302 0.364459 O\n0.837511 0.215616 0.474885 O\n0.965457 0.658903 0.164174 O\n0.660073 0.284056 0.024901 O\n",
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{
"id": "jvasp-46825",
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"structure_string": "K4 Al2 P2 C2 O14\n1.0\n0.000000 5.411224 -0.031017\n6.577620 0.000000 0.000000\n0.000000 0.040306 -9.572586\nK Al P C O\n4 2 2 2 14\ndirect\n0.244794 0.029202 0.239407 K\n0.244794 0.470798 0.239407 K\n0.755206 0.529202 0.760593 K\n0.755206 0.970798 0.760593 K\n0.770991 0.750000 0.359435 Al\n0.229009 0.250000 0.640566 Al\n0.729859 0.250000 0.437438 P\n0.270141 0.750000 0.562562 P\n0.726743 0.750000 0.110453 C\n0.273257 0.250000 0.889547 C\n0.454059 0.250000 0.795057 O\n0.231789 0.944133 0.651171 O\n0.231789 0.555867 0.651171 O\n0.917678 0.250000 0.559318 O\n0.541668 0.750000 0.504845 O\n0.458332 0.250000 0.495155 O\n0.941123 0.750000 0.173606 O\n0.768211 0.444133 0.348830 O\n0.768211 0.055867 0.348830 O\n0.545941 0.750000 0.204943 O\n0.058877 0.250000 0.826394 O\n0.305506 0.250000 0.018126 O\n0.082322 0.750000 0.440682 O\n0.694494 0.750000 0.981874 O\n",
"nsites": 24,
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"density_atomic": 0.07044142851750934,
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"formula_full": "K4 Al2 P2 C2 O14",
"formula_reduced": "K2AlPCO7",
"formula_anonymous": "ABCD2E7",
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{
"id": "jvasp-42904",
"created_at": "2022-09-04T14:38:12.629855Z",
"updated_at": "2022-09-04T14:38:12.629880Z",
"structure_string": "Li4 V2 Si2 C2 O14\n1.0\n0.000000 5.009857 0.013137\n6.297722 0.000000 0.000000\n0.000000 -0.445989 -8.426669\nLi V Si C O\n4 2 2 2 14\ndirect\n0.754092 0.487081 0.219852 Li\n0.754092 0.012919 0.219852 Li\n0.245908 0.512919 0.780147 Li\n0.245908 0.987080 0.780147 Li\n0.189991 0.250000 0.341635 V\n0.810009 0.750000 0.658365 V\n0.300454 0.750000 0.422009 Si\n0.699546 0.250000 0.577991 Si\n0.265197 0.250000 0.049624 C\n0.734803 0.750000 0.950376 C\n0.534531 0.750000 0.842479 O\n0.801524 0.040872 0.678880 O\n0.801524 0.459128 0.678880 O\n0.170211 0.750000 0.597321 O\n0.372058 0.250000 0.549434 O\n0.627942 0.750000 0.450566 O\n0.029216 0.250000 0.109670 O\n0.198476 0.540871 0.321119 O\n0.198476 0.959128 0.321119 O\n0.465470 0.250000 0.157521 O\n0.970785 0.750000 0.890329 O\n0.702167 0.750000 0.097710 O\n0.829790 0.250000 0.402678 O\n0.297833 0.250000 0.902290 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.7099745113681113,
"density_atomic": 0.09028316354955238,
"volume": 265.8302950009885,
"volume_molar": 6.670281061534488,
"formula_full": "Li4 V2 Si2 C2 O14",
"formula_reduced": "Li2VSiCO7",
"formula_anonymous": "ABCD2E7",
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{
"id": "jvasp-53210",
"created_at": "2022-09-04T14:38:13.522969Z",
"updated_at": "2022-09-04T14:38:13.522985Z",
"structure_string": "Nd2 Ti4 Cd2 O12 F2\n1.0\n6.254675 0.162243 3.692904\n2.184977 6.180049 3.784492\n0.070812 0.162243 7.263158\nNd Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 -0.000000 Nd\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 0.500000 Cd\n0.500000 -0.000000 -0.000000 Cd\n0.824372 0.819970 0.419315 O\n0.832659 0.417340 0.832660 O\n0.419315 0.819970 0.824373 O\n0.824372 0.436341 0.419316 O\n0.409276 0.840724 0.409275 O\n0.419315 0.436341 0.824373 O\n0.175628 0.563659 0.580685 O\n0.590724 0.159275 0.590725 O\n0.580684 0.180029 0.175628 O\n0.175627 0.180029 0.580685 O\n0.167341 0.582660 0.167340 O\n0.580684 0.563659 0.175627 O\n0.122785 0.127215 0.122785 F\n0.877214 0.872785 0.877215 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 5.663499218583471,
"density_atomic": 0.08027062284711287,
"volume": 274.0728702442264,
"volume_molar": 7.502297286854305,
"formula_full": "Nd2 Ti4 Cd2 O12 F2",
"formula_reduced": "NdTi2CdO6F",
"formula_anonymous": "ABCD2E6",
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"spacegroup": 74
},
{
"id": "jvasp-53160",
"created_at": "2022-09-04T14:38:13.458492Z",
"updated_at": "2022-09-04T14:38:13.458512Z",
"structure_string": "Yb2 Ti4 Cd2 O12 F2\n1.0\n6.206162 0.032019 3.613911\n2.092700 5.919051 3.624664\n0.026658 0.032019 7.181649\nYb Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 -0.000000 Yb\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.827466 0.826545 0.420076 O\n0.828841 0.421159 0.828841 O\n0.420077 0.826545 0.827465 O\n0.827466 0.425912 0.420077 O\n0.420077 0.425912 0.827466 O\n0.419600 0.830400 0.419599 O\n0.579923 0.173455 0.172534 O\n0.580400 0.169600 0.580400 O\n0.172534 0.574088 0.579923 O\n0.172534 0.173455 0.579923 O\n0.171159 0.578841 0.171158 O\n0.579923 0.574088 0.172534 O\n0.118397 0.131603 0.118396 F\n0.881603 0.868397 0.881603 F\n",
"nsites": 22,
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"density_atomic": 0.08387712208805839,
"volume": 262.28844591142865,
"volume_molar": 7.179717913637591,
"formula_full": "Yb2 Ti4 Cd2 O12 F2",
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{
"id": "jvasp-46796",
"created_at": "2022-09-04T14:38:04.293644Z",
"updated_at": "2022-09-04T14:38:04.293663Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.000000 4.944552 0.122823\n6.435871 0.000000 0.000000\n0.000000 -0.960971 -8.526783\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.831180 0.109224 0.929087 Li\n0.262675 0.530968 0.689400 Li\n0.776683 0.767990 0.619872 Li\n0.223317 0.267990 0.380128 Li\n0.737325 0.030968 0.310600 Li\n0.168820 0.609224 0.070913 Li\n0.262393 0.987221 0.738602 Cr\n0.737607 0.487221 0.261398 Cr\n0.245092 0.796662 0.389286 P\n0.754908 0.296662 0.610714 P\n0.664656 0.724817 0.947893 C\n0.335344 0.224817 0.052107 C\n0.493553 0.242839 0.186725 O\n0.133383 0.594128 0.300356 O\n0.118721 0.987018 0.303112 O\n0.838291 0.287310 0.440972 O\n0.562057 0.794283 0.403859 O\n0.437943 0.294283 0.596141 O\n0.903786 0.802806 0.968473 O\n0.881279 0.487018 0.696888 O\n0.866617 0.094128 0.699644 O\n0.506447 0.742839 0.813275 O\n0.433872 0.124733 0.940430 O\n0.566128 0.624733 0.059570 O\n0.161709 0.787310 0.559028 O\n0.096214 0.302806 0.031527 O\n",
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"density_atomic": 0.09608848878823696,
"volume": 270.5839203830094,
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"formula_full": "Li6 Cr2 P2 C2 O14",
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{
"id": "jvasp-30732",
"created_at": "2022-09-04T14:38:07.750974Z",
"updated_at": "2022-09-04T14:38:07.751001Z",
"structure_string": "Ba1 Y1 Cu1 Sn1 O5\n1.0\n3.984690 0.000000 0.000000\n0.000000 3.984690 0.000000\n0.000000 0.000000 8.405146\nBa Y Cu Sn O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.032630 Ba\n0.000000 0.000000 0.442637 Y\n0.499999 0.499999 0.277921 Cu\n0.499999 0.499999 0.700004 Sn\n0.000000 0.499999 0.618246 O\n0.499999 0.000000 0.618246 O\n0.000000 0.499999 0.279622 O\n0.499999 0.000000 0.279622 O\n0.499999 0.499999 0.938989 O\n",
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],
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"volume": 133.45484385136234,
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"formula_full": "Ba1 Y1 Cu1 Sn1 O5",
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"spacegroup": 99
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{
"id": "jvasp-45756",
"created_at": "2022-09-04T14:38:04.058576Z",
"updated_at": "2022-09-04T14:38:04.058601Z",
"structure_string": "Na6 Zn2 P2 C2 O14\n1.0\n0.000000 5.139280 -0.006815\n6.585838 0.000000 0.000000\n0.000000 0.007519 -8.994083\nNa Zn P C O\n6 2 2 2 14\ndirect\n0.241643 0.750000 0.085209 Na\n0.752735 0.000717 0.257800 Na\n0.752735 0.499283 0.257800 Na\n0.247265 0.500717 0.742200 Na\n0.247265 -0.000717 0.742200 Na\n0.758357 0.250000 0.914791 Na\n0.223541 0.250000 0.364987 Zn\n0.776459 0.750000 0.635013 Zn\n0.708431 0.250000 0.585390 P\n0.291569 0.750000 0.414610 P\n0.259756 0.250000 0.064098 C\n0.740244 0.750000 0.935902 C\n0.541318 0.750000 0.846370 O\n0.786433 0.062413 0.680152 O\n0.786433 0.437587 0.680152 O\n0.406420 0.250000 0.563496 O\n0.161284 0.750000 0.569349 O\n0.838716 0.250000 0.430651 O\n0.704205 0.750000 0.078808 O\n0.213567 0.562413 0.319848 O\n0.213567 0.937587 0.319848 O\n0.458682 0.250000 0.153630 O\n0.026838 0.250000 0.119048 O\n0.973162 0.750000 0.880952 O\n0.593580 0.750000 0.436504 O\n0.295795 0.250000 0.921192 O\n",
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],
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"formula_full": "Na6 Zn2 P2 C2 O14",
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{
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"created_at": "2022-09-04T14:38:09.891836Z",
"updated_at": "2022-09-04T14:38:09.891853Z",
"structure_string": "Li4 Fe2 Ni2 P4 O16\n1.0\n0.000000 4.706110 -0.000691\n5.959381 0.000000 0.000000\n0.000000 -0.083885 -10.152907\nLi Fe Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.022280 0.750000 0.277880 Fe\n0.977719 0.250000 0.722120 Fe\n0.525165 0.250000 0.221665 Ni\n0.474834 0.750000 0.778335 Ni\n0.417178 0.250000 0.908290 P\n0.921433 0.750000 0.595589 P\n0.078566 0.250000 0.404411 P\n0.582821 0.750000 0.091710 P\n0.276615 0.044651 0.835640 O\n0.276615 0.455349 0.835640 O\n0.787674 0.541440 0.666254 O\n0.787674 0.958560 0.666254 O\n0.247323 0.750000 0.596553 O\n0.207847 0.250000 0.545983 O\n0.792152 0.750000 0.454017 O\n0.257204 0.750000 0.095567 O\n0.212325 0.041440 0.333746 O\n0.212325 0.458560 0.333746 O\n0.723384 0.544651 0.164360 O\n0.723384 0.955349 0.164360 O\n0.742795 0.250000 0.904433 O\n0.295417 0.250000 0.049818 O\n0.752676 0.250000 0.403447 O\n0.704582 0.750000 0.950182 O\n",
"nsites": 28,
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"volume": 284.7437242653546,
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"formula_full": "Li4 Fe2 Ni2 P4 O16",
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},
{
"id": "jvasp-46827",
"created_at": "2022-09-04T14:38:09.824345Z",
"updated_at": "2022-09-04T14:38:09.824372Z",
"structure_string": "Na6 Cd2 P2 C2 O14\n1.0\n0.000000 5.181994 0.009687\n6.867283 0.000000 0.000000\n0.000000 -0.042858 -9.176255\nNa Cd P C O\n6 2 2 2 14\ndirect\n0.760236 0.250000 0.083227 Na\n0.241568 -0.002531 0.252228 Na\n0.241568 0.502531 0.252228 Na\n0.758431 0.497469 0.747772 Na\n0.758431 0.002531 0.747772 Na\n0.239763 0.750000 0.916773 Na\n0.767814 0.750000 0.370858 Cd\n0.232185 0.250000 0.629141 Cd\n0.297632 0.750000 0.594677 P\n0.702367 0.250000 0.405322 P\n0.736668 0.750000 0.059653 C\n0.263331 0.250000 0.940346 C\n0.468047 0.250000 0.858207 O\n0.202429 0.929155 0.682723 O\n0.202429 0.570844 0.682723 O\n0.599153 0.750000 0.592549 O\n0.798284 0.250000 0.565832 O\n0.201715 0.750000 0.434167 O\n0.289200 0.250000 0.080944 O\n0.797570 0.429156 0.317276 O\n0.797570 0.070844 0.317276 O\n0.531952 0.750000 0.141792 O\n0.965071 0.750000 0.118779 O\n0.034928 0.250000 0.881220 O\n0.400846 0.250000 0.407450 O\n0.710799 0.750000 0.919055 O\n",
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{
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"created_at": "2022-09-04T14:38:13.224458Z",
"updated_at": "2022-09-04T14:38:13.224487Z",
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],
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"density_atomic": 0.11270399951382278,
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"volume_molar": 5.3433248030043545,
"formula_full": "Mo4 H24 N4 O12 F8",
"formula_reduced": "MoH6NO3F2",
"formula_anonymous": "ABC2D3E6",
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"spacegroup": 15
},
{
"id": "jvasp-58258",
"created_at": "2022-09-04T14:38:03.760695Z",
"updated_at": "2022-09-04T14:38:03.760705Z",
"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
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"elements": [
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],
"chemical_system": "F-Na-O-P-Y",
"density": 3.848624150342518,
"density_atomic": 0.08209122058102634,
"volume": 194.9051297660698,
"volume_molar": 7.335913289358364,
"formula_full": "Na2 Y2 P2 O8 F2",
"formula_reduced": "NaYPO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.7444017790624995,
"spacegroup": 12
}
]
}