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{
"id": "jvasp-113173",
"created_at": "2022-09-04T14:38:44.912687Z",
"updated_at": "2022-09-04T14:38:44.912707Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.250452 -0.080429 -0.000000\n0.748302 9.388261 -0.000001\n-0.000000 -0.000001 6.114365\nLi Mn P O\n4 4 4 16\ndirect\n0.169206 0.927938 0.640924 Li\n0.330792 0.572062 0.140924 Li\n0.669206 0.427938 0.859077 Li\n0.830792 0.072062 0.359076 Li\n0.222868 0.330518 0.609004 Mn\n0.277130 0.169482 0.109003 Mn\n0.722868 0.830518 0.890997 Mn\n0.777130 0.669482 0.390998 Mn\n0.260568 0.633432 0.651749 P\n0.239431 0.866568 0.151748 P\n0.760567 0.133432 0.848252 P\n0.739432 0.366568 0.348253 P\n0.485832 0.763560 0.165415 O\n0.492284 0.729192 0.646418 O\n0.507717 0.270808 0.353583 O\n0.785194 0.023355 0.660205 O\n0.261779 0.953305 0.938249 O\n0.214805 0.976644 0.339795 O\n0.285194 0.523355 0.839795 O\n0.992283 0.229192 0.853583 O\n0.985831 0.263560 0.334586 O\n0.014169 0.736440 0.665415 O\n0.714805 0.476644 0.160205 O\n0.761779 0.453305 0.561751 O\n0.738219 0.046695 0.061751 O\n0.007716 0.770808 0.146417 O\n0.238219 0.546695 0.438249 O\n0.514169 0.236440 0.834587 O\n",
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{
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"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.836435 0.042010 2.430111\n0.738866 6.259239 0.661606\n0.030158 0.076222 6.787829\nLi Fe P O\n2 2 4 14\ndirect\n0.705164 0.011892 0.825341 Li\n0.294836 0.988112 0.174659 Li\n0.097349 0.649995 0.774565 Fe\n0.902652 0.350010 0.225436 Fe\n0.347732 0.396898 0.347552 P\n0.652268 0.603106 0.652449 P\n0.213634 0.133475 0.767877 P\n0.786367 0.866530 0.232123 P\n0.950929 0.668793 0.120262 O\n0.400160 0.584030 0.794844 O\n0.599841 0.415974 0.205156 O\n0.778888 0.397703 0.539472 O\n0.635438 0.785834 0.470923 O\n0.049071 0.331213 0.879739 O\n0.383274 0.039347 0.867494 O\n0.364563 0.214171 0.529077 O\n0.935388 0.028981 0.252685 O\n0.779184 0.691755 0.769628 O\n0.616726 0.960659 0.132507 O\n0.221112 0.602302 0.460529 O\n0.220816 0.308250 0.230372 O\n0.064612 0.971024 0.747315 O\n",
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{
"id": "jvasp-113171",
"created_at": "2022-09-04T14:38:44.168441Z",
"updated_at": "2022-09-04T14:38:44.168471Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n7.447333 0.083326 3.035623\n5.832992 4.630974 3.035623\n-0.146819 -0.052118 8.707027\nLi Mn P O\n4 2 4 14\ndirect\n0.813483 0.567357 0.949880 Li\n0.432642 0.186516 0.550121 Li\n0.567357 0.813483 0.449879 Li\n0.186516 0.432643 0.050120 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.207227 0.999439 0.191917 P\n0.000561 0.792773 0.308083 P\n0.792773 0.000561 0.808083 P\n0.999439 0.207227 0.691917 P\n0.354759 0.854208 0.347825 O\n0.942639 0.057360 0.250000 O\n0.297038 0.055614 0.629920 O\n0.854208 0.354759 0.847825 O\n0.057360 0.942639 0.750000 O\n0.645241 0.145791 0.652175 O\n0.580311 0.211491 0.940417 O\n0.788509 0.419689 0.559584 O\n0.419689 0.788509 0.059583 O\n0.211491 0.580311 0.440416 O\n0.055614 0.297038 0.129920 O\n0.145791 0.645241 0.152175 O\n0.944386 0.702962 0.870080 O\n0.702962 0.944386 0.370080 O\n",
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{
"id": "jvasp-113170",
"created_at": "2022-09-04T14:38:47.048901Z",
"updated_at": "2022-09-04T14:38:47.048926Z",
"structure_string": "V2 Co1 P2 H8 O14\n1.0\n5.775752 -0.000031 -2.463517\n1.050763 5.679295 2.463476\n-0.024348 0.029176 7.945761\nV Co P H O\n2 1 2 8 14\ndirect\n0.277333 0.722663 0.554652 V\n0.722664 0.277338 0.445344 V\n0.000000 -0.000000 0.000000 Co\n0.250002 0.249998 0.500004 P\n0.749995 0.750003 0.499993 P\n0.708438 0.123195 0.122197 H\n0.413758 0.754606 0.122196 H\n0.245370 0.291585 0.122180 H\n0.876827 0.586226 0.122215 H\n0.291560 0.876801 0.877804 H\n0.586243 0.245396 0.877805 H\n0.123175 0.413772 0.877786 H\n0.754626 0.708416 0.877822 H\n0.343043 0.378088 0.638939 O\n0.982970 0.343034 0.361087 O\n0.704092 0.017038 0.361075 O\n0.378090 0.295910 0.361071 O\n0.621907 0.704091 0.638927 O\n0.295905 0.982963 0.638922 O\n0.846741 0.153254 0.693516 O\n0.262144 0.799994 -0.000002 O\n0.737857 0.200004 0.000005 O\n0.199978 0.262160 -0.000011 O\n0.153256 0.846747 0.306481 O\n0.017026 0.656966 0.638910 O\n0.800022 0.737838 0.000014 O\n0.656956 0.621913 0.361058 O\n",
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"formula_full": "V2 Co1 P2 H8 O14",
"formula_reduced": "V2CoP2(H4O7)2",
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{
"id": "jvasp-113169",
"created_at": "2022-09-04T14:38:47.453315Z",
"updated_at": "2022-09-04T14:38:47.453340Z",
"structure_string": "Fe2 I6 O18\n1.0\n8.881686 -0.000000 0.000000\n-4.440843 7.691766 0.000000\n-0.000000 -0.000000 5.225641\nFe I O\n2 6 18\ndirect\n0.333334 0.666667 0.633413 Fe\n0.666667 0.333334 0.133413 Fe\n0.336690 0.310999 0.506788 I\n0.974310 0.663311 0.506788 I\n0.025691 0.336690 0.006788 I\n0.310999 0.974310 0.006788 I\n0.663311 0.689002 0.006788 I\n0.689002 0.025691 0.506788 I\n0.439641 0.566220 0.837267 O\n0.566220 0.126579 0.337267 O\n0.873422 0.439641 0.337267 O\n0.216769 0.165916 0.242375 O\n0.949149 0.783232 0.242375 O\n0.050853 0.216769 0.742375 O\n0.783232 0.834084 0.742375 O\n0.834084 0.050852 0.242375 O\n0.479355 0.200270 0.904763 O\n0.433781 0.873422 0.837267 O\n0.200271 0.720916 0.404763 O\n0.126579 0.560359 0.837267 O\n0.720916 0.520645 0.904763 O\n0.279085 0.479355 0.404763 O\n0.520646 0.799730 0.404763 O\n0.799730 0.279085 0.904763 O\n0.560360 0.433781 0.337267 O\n0.165917 0.949148 0.742375 O\n",
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{
"id": "jvasp-113168",
"created_at": "2022-09-04T14:38:47.426331Z",
"updated_at": "2022-09-04T14:38:47.426354Z",
"structure_string": "Cr4 B4 Pb4 O16\n1.0\n5.979857 -0.000000 0.000000\n0.000000 6.803373 0.000000\n-0.000000 -0.000000 8.328754\nCr B Pb O\n4 4 4 16\ndirect\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.774721 0.738092 B\n0.250000 0.274722 0.761907 B\n0.750000 0.725278 0.238092 B\n0.750000 0.225278 0.261908 B\n0.750000 0.958518 0.637114 Pb\n0.250000 0.041482 0.362886 Pb\n0.750000 0.458518 0.862886 Pb\n0.250000 0.541482 0.137114 Pb\n0.548226 0.174588 0.191503 O\n0.048226 0.825412 0.808496 O\n0.750000 0.610639 0.615711 O\n0.250000 0.389361 0.384289 O\n0.750000 0.110639 0.884289 O\n0.250000 0.889361 0.115711 O\n0.250000 0.674681 0.591213 O\n0.548226 0.674587 0.308497 O\n0.750000 0.325318 0.408786 O\n0.250000 0.174681 0.908786 O\n0.951774 0.174588 0.191503 O\n0.451774 0.825412 0.808496 O\n0.451774 0.325412 0.691503 O\n0.048226 0.325412 0.691503 O\n0.750000 0.825318 0.091213 O\n0.951774 0.674587 0.308497 O\n",
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{
"id": "jvasp-113167",
"created_at": "2022-09-04T14:38:46.988082Z",
"updated_at": "2022-09-04T14:38:46.988109Z",
"structure_string": "Na4 Fe4 O8\n1.0\n5.374169 -0.000000 0.000000\n0.000000 5.723116 0.000000\n-0.000000 -0.000000 7.190570\nNa Fe O\n4 4 8\ndirect\n0.019878 0.924303 0.621763 Na\n0.019878 0.424303 0.878237 Na\n0.519878 0.575698 0.121763 Na\n0.519878 0.075698 0.378237 Na\n0.507890 0.568651 0.626488 Fe\n0.507890 0.068650 0.873512 Fe\n0.007890 0.431350 0.373512 Fe\n0.007890 0.931350 0.126488 Fe\n0.089704 0.609194 0.158358 O\n0.157126 0.545668 0.593479 O\n0.657126 0.954333 0.093479 O\n0.589704 0.890807 0.658358 O\n0.657126 0.454333 0.406521 O\n0.589704 0.390807 0.841642 O\n0.089704 0.109194 0.341642 O\n0.157126 0.045668 0.906521 O\n",
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},
{
"id": "jvasp-113165",
"created_at": "2022-09-04T14:38:42.382859Z",
"updated_at": "2022-09-04T14:38:42.382888Z",
"structure_string": "Mn4 Te6 O16\n1.0\n6.881833 0.008408 0.890336\n4.788764 4.942412 0.890336\n0.022639 0.009604 11.859313\nMn Te O\n4 6 16\ndirect\n0.971899 0.568420 0.850573 Mn\n0.431579 0.028101 0.649427 Mn\n0.028101 0.431579 0.149428 Mn\n0.568420 0.971898 0.350573 Mn\n0.159103 0.840897 0.250000 Te\n0.673468 0.058167 0.054191 Te\n0.840897 0.159103 0.750000 Te\n0.326532 0.941832 0.945809 Te\n0.058167 0.673468 0.554191 Te\n0.941833 0.326532 0.445809 Te\n-0.011140 0.240575 0.862552 O\n-0.016793 0.857052 0.854930 O\n0.142947 0.016793 0.645070 O\n0.016793 0.142947 0.145071 O\n0.857053 -0.016793 0.354930 O\n0.759424 0.011141 0.637448 O\n0.720398 0.751427 0.030178 O\n0.827776 0.558683 0.310279 O\n0.279602 0.248572 0.969822 O\n0.751427 0.720398 0.530178 O\n0.441317 0.172223 0.189721 O\n0.240576 -0.011141 0.362552 O\n0.558683 0.827776 0.810279 O\n0.172223 0.441317 0.689721 O\n0.248573 0.279601 0.469822 O\n0.011141 0.759424 0.137448 O\n",
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{
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"created_at": "2022-09-04T14:38:46.958510Z",
"updated_at": "2022-09-04T14:38:46.958527Z",
"structure_string": "Ba4 Cr4 O16\n1.0\n5.542889 -0.000000 0.000000\n0.000000 7.364658 0.000000\n-0.000000 -0.000000 9.165704\nBa Cr O\n4 4 16\ndirect\n0.250000 0.343860 0.683586 Ba\n0.750000 0.656140 0.316413 Ba\n0.750000 0.843860 0.816413 Ba\n0.250000 0.156140 0.183586 Ba\n0.250000 0.694480 0.057919 Cr\n0.750000 0.305520 0.942081 Cr\n0.750000 0.194480 0.442081 Cr\n0.250000 0.805520 0.557919 Cr\n0.750000 0.033566 0.316272 O\n0.250000 0.966434 0.683727 O\n0.250000 0.613944 0.889911 O\n0.750000 0.386056 0.110088 O\n0.750000 0.113944 0.610088 O\n0.250000 0.886057 0.389912 O\n0.006982 0.675904 0.581351 O\n0.993018 0.324097 0.418649 O\n0.993018 0.175903 0.918649 O\n0.493018 0.824097 0.081351 O\n0.750000 0.466434 0.816272 O\n0.493018 0.675904 0.581351 O\n0.006982 0.824097 0.081351 O\n0.506983 0.175903 0.918649 O\n0.506983 0.324097 0.418649 O\n0.250000 0.533567 0.183727 O\n",
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},
{
"id": "jvasp-113163",
"created_at": "2022-09-04T14:38:44.118369Z",
"updated_at": "2022-09-04T14:38:44.118391Z",
"structure_string": "Na4 V4 F16\n1.0\n5.326011 0.000000 0.000000\n-0.000000 7.346476 1.519046\n-0.000000 -0.146646 7.861626\nNa V F\n4 4 16\ndirect\n0.217818 0.884569 0.359957 Na\n0.717818 0.615432 0.640044 Na\n0.782182 0.115431 0.640044 Na\n0.282182 0.384568 0.359957 Na\n0.739859 0.699148 0.170548 V\n0.239860 0.800852 0.829454 V\n0.260140 0.300852 0.829453 V\n0.760140 0.199148 0.170547 V\n0.524140 0.881476 0.692687 F\n0.024141 0.618524 0.307314 F\n0.955268 0.187182 0.376615 F\n0.455269 0.312818 0.623386 F\n0.044731 0.812818 0.623386 F\n0.544731 0.687182 0.376615 F\n0.064039 0.297330 0.041717 F\n0.632240 0.447740 0.169945 F\n0.935962 0.702670 0.958284 F\n0.435961 0.797330 0.041717 F\n0.975859 0.381476 0.692687 F\n0.132240 0.052260 0.830056 F\n0.367760 0.552260 0.830056 F\n0.867760 0.947740 0.169945 F\n0.564039 0.202670 0.958284 F\n0.475859 0.118524 0.307314 F\n",
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{
"id": "jvasp-113161",
"created_at": "2022-09-04T14:38:46.001415Z",
"updated_at": "2022-09-04T14:38:46.001439Z",
"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n4.793963 -0.168261 0.006898\n-0.186947 5.247021 -1.983614\n0.040376 -0.914026 8.851985\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.062821 0.078700 0.370604 Li\n0.581344 0.399713 0.604591 Li\n0.512567 0.511174 0.013062 Fe\n0.011816 -0.013883 0.975367 Fe\n0.589787 0.160288 0.211930 P\n0.082978 0.348118 0.773187 P\n0.007736 0.557365 0.213485 H\n0.493499 0.805475 0.807998 H\n0.657889 -0.021717 0.732486 H\n0.253516 0.630890 0.340164 H\n0.210839 0.643658 0.880936 O\n0.270083 0.153314 0.202042 O\n0.760490 0.332397 0.778318 O\n0.710341 0.263303 0.388734 O\n0.197163 0.241328 0.596882 O\n0.668447 0.817437 0.750979 O\n0.172506 0.688572 0.262572 O\n0.723441 0.326129 0.121556 O\n0.202034 0.202585 0.872867 O\n0.701899 0.875147 0.102237 O\n",
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"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.731578570769716,
"density_atomic": 0.09358652443683248,
"volume": 213.70598085944818,
"volume_molar": 6.434837489947313,
"formula_full": "Li2 Fe2 P2 H4 O10",
"formula_reduced": "LiFePH2O5",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 2.73921585,
"spacegroup": 1
},
{
"id": "jvasp-11316",
"created_at": "2022-09-04T14:37:15.846769Z",
"updated_at": "2022-09-04T14:37:15.846798Z",
"structure_string": "Mg2 Co2 F8\n1.0\n-4.946119 0.007105 -0.015754\n-0.007426 -4.946143 -0.021950\n2.459408 2.445451 5.449681\nMg Co F\n2 2 8\ndirect\n0.719294 0.717639 0.433597 Mg\n0.287155 0.285507 0.569330 Mg\n-0.031807 0.466539 0.931372 Co\n0.538271 0.036603 0.071526 Co\n0.636946 0.578693 0.658002 F\n0.826415 0.772267 0.167858 F\n0.346448 0.397280 0.167851 F\n0.426050 0.978737 0.344877 F\n0.026036 0.081001 0.657994 F\n0.232470 0.658408 0.835029 F\n0.607545 0.178345 0.835038 F\n0.923826 0.367815 0.344872 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Co",
"F"
],
"chemical_system": "Co-F-Mg",
"density": 3.9801336990599103,
"density_atomic": 0.09031710078082054,
"volume": 132.8652037793078,
"volume_molar": 6.667774660542296,
"formula_full": "Mg2 Co2 F8",
"formula_reduced": "MgCoF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 82
}
]
}