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{
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{
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"structure_string": "Tc8 O28\n1.0\n5.891361 0.000000 0.000000\n0.000000 7.819733 0.000000\n0.000000 0.000000 14.269104\nTc O\n8 28\ndirect\n0.805490 0.487534 0.396459 Tc\n0.305490 0.512466 0.103541 Tc\n0.694510 0.987534 0.603541 Tc\n0.194510 0.012466 0.896459 Tc\n0.194510 0.512466 0.603541 Tc\n0.694510 0.487534 0.896459 Tc\n0.305490 0.012466 0.396459 Tc\n0.805490 0.987534 0.103541 Tc\n0.578924 0.620649 0.415124 O\n0.078924 0.379351 0.084876 O\n0.921076 0.120649 0.584876 O\n0.421076 0.879351 0.915124 O\n0.421076 0.379351 0.584876 O\n0.921076 0.620649 0.915124 O\n0.078924 0.879351 0.415124 O\n0.578924 0.120649 0.084876 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.705905 0.783613 0.117039 O\n0.205905 0.216387 0.382961 O\n0.794095 0.283613 0.882961 O\n0.294095 0.716387 0.617039 O\n0.294095 0.216387 0.882961 O\n0.794095 0.783613 0.617039 O\n0.205905 0.716387 0.117039 O\n0.705905 0.283613 0.382961 O\n0.939866 0.048857 0.203949 O\n0.439866 0.951143 0.296051 O\n0.560134 0.548857 0.796051 O\n0.060134 0.451143 0.703949 O\n0.060134 0.951143 0.796051 O\n0.560134 0.048857 0.703949 O\n0.439866 0.451143 0.203949 O\n0.939866 0.548857 0.296051 O\n",
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{
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"created_at": "2022-09-04T14:42:07.707979Z",
"structure_string": "V4 Si2 Pb10 O24\n1.0\n7.461581 0.000000 0.000000\n0.000000 10.170162 0.000000\n0.000000 5.010030 8.883926\nV Si Pb O\n4 2 10 24\ndirect\n0.000000 0.604931 0.016434 V\n0.500000 0.980070 0.625166 V\n0.500000 0.622229 0.394349 V\n0.500000 0.394412 0.984180 V\n0.000000 0.017667 0.376945 Si\n0.000000 0.381447 0.600087 Si\n0.000000 0.230347 0.026906 Pb\n0.000000 0.031409 0.732910 Pb\n0.000000 0.740775 0.261446 Pb\n0.500000 0.750165 0.997368 Pb\n0.500000 0.009889 0.252613 Pb\n0.500000 0.255187 0.743101 Pb\n0.752346 0.322970 0.344356 Pb\n0.232311 0.665713 0.657024 Pb\n0.767689 0.665713 0.657024 Pb\n0.247654 0.322970 0.344356 Pb\n0.823551 0.083245 0.263577 O\n0.823397 0.267186 0.646555 O\n0.815433 0.657877 0.082833 O\n0.316960 0.916351 0.743863 O\n0.315502 0.740397 0.345105 O\n0.316637 0.340513 0.918161 O\n0.683040 0.916351 0.743863 O\n0.684498 0.740397 0.345105 O\n0.683363 0.340513 0.918161 O\n0.176449 0.083245 0.263577 O\n0.176603 0.267186 0.646555 O\n0.184567 0.657877 0.082833 O\n0.000000 0.830539 0.478005 O\n0.000000 0.490110 0.678375 O\n0.000000 0.686626 0.819930 O\n0.500000 0.179455 0.518870 O\n0.500000 0.515787 0.302390 O\n0.500000 0.298142 0.182864 O\n0.000000 0.100055 0.483890 O\n0.000000 0.487819 0.412972 O\n0.000000 0.404961 0.105854 O\n0.500000 0.897561 0.508185 O\n0.500000 0.508340 0.592903 O\n0.500000 0.593573 0.901310 O\n",
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{
"id": "mp-770707",
"created_at": "2022-09-04T14:40:23.414748Z",
"structure_string": "Li8 Al4 Fe4 O16\n1.0\n5.045834 0.000000 0.000000\n0.000000 6.404002 0.000000\n0.000000 0.000000 10.923803\nLi Al Fe O\n8 4 4 16\ndirect\n0.755662 0.004007 0.167344 Li\n0.756184 0.247195 0.914700 Li\n0.756184 0.252805 0.414700 Li\n0.755662 0.495993 0.667344 Li\n0.255662 0.504007 0.332656 Li\n0.256184 0.747195 0.585300 Li\n0.256184 0.752805 0.085300 Li\n0.255662 0.995993 0.832656 Li\n0.262022 0.006670 0.332760 Al\n0.262022 0.493330 0.832760 Al\n0.762022 0.506670 0.167240 Al\n0.762022 0.993330 0.667240 Al\n0.259668 0.243521 0.584525 Fe\n0.259668 0.256479 0.084525 Fe\n0.759668 0.743521 0.915475 Fe\n0.759668 0.756479 0.415475 Fe\n0.115950 0.004986 0.663715 O\n0.156455 0.015627 0.176204 O\n0.158991 0.264910 0.915893 O\n0.638194 0.223602 0.593470 O\n0.638194 0.276398 0.093470 O\n0.158991 0.235090 0.415893 O\n0.156455 0.484373 0.676204 O\n0.115950 0.495014 0.163715 O\n0.615950 0.504986 0.836285 O\n0.656455 0.515627 0.323796 O\n0.658991 0.764910 0.584107 O\n0.138194 0.723602 0.906530 O\n0.138194 0.776398 0.406530 O\n0.658991 0.735090 0.084107 O\n0.656455 0.984373 0.823796 O\n0.615950 0.995014 0.336285 O\n",
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{
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"structure_string": "Ba4 Zn2 H12 O12\n1.0\n5.916955 0.000000 0.000000\n0.000000 9.452332 0.000000\n0.000000 8.543666 9.740571\nBa Zn H O\n4 2 12 12\ndirect\n0.513078 0.718711 0.991032 Ba\n0.986922 0.718711 0.491032 Ba\n0.486922 0.281289 0.008968 Ba\n0.013078 0.281289 0.508968 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.641769 0.099299 0.480798 H\n0.858231 0.099299 0.980798 H\n0.358231 0.900701 0.519202 H\n0.141769 0.900701 0.019202 H\n0.303438 0.918956 0.562740 H\n0.196562 0.918956 0.062740 H\n0.696562 0.081044 0.437260 H\n0.803438 0.081044 0.937260 H\n0.288659 0.957497 0.733895 H\n0.211341 0.957497 0.233895 H\n0.711341 0.042503 0.266105 H\n0.788659 0.042503 0.766105 H\n0.654167 0.926551 0.288830 O\n0.845833 0.926551 0.788830 O\n0.345833 0.073449 0.711170 O\n0.154167 0.073449 0.211170 O\n0.054483 0.175908 0.071246 O\n0.445517 0.175908 0.571246 O\n0.945517 0.824092 0.928754 O\n0.554483 0.824092 0.428754 O\n0.221710 0.572062 0.421192 O\n0.278290 0.572062 0.921192 O\n0.778290 0.427938 0.578808 O\n0.721710 0.427938 0.078808 O\n",
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{
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"id": "mp-560656",
"created_at": "2022-09-04T14:45:39.285215Z",
"structure_string": "Ca20 Te20 O60\n1.0\n12.272661 0.000000 0.000000\n0.000000 12.272661 0.000000\n0.000000 0.000000 11.197730\nCa Te O\n20 20 60\ndirect\n0.242441 0.227462 0.273685 Ca\n0.345439 0.038167 0.014484 Ca\n0.265939 0.741368 0.036386 Ca\n0.227462 0.757559 0.523685 Ca\n0.162357 0.434651 0.517927 Ca\n0.961833 0.345439 0.764484 Ca\n0.565349 0.162357 0.267927 Ca\n0.462403 0.863286 0.268041 Ca\n0.654561 0.961833 0.514484 Ca\n0.136714 0.462403 0.018041 Ca\n0.038167 0.654561 0.264484 Ca\n0.757559 0.772538 0.773685 Ca\n0.537597 0.136714 0.768041 Ca\n0.258632 0.265939 0.786386 Ca\n0.434651 0.837643 0.767927 Ca\n0.734061 0.258632 0.536386 Ca\n0.772538 0.242441 0.023685 Ca\n0.741368 0.734061 0.286386 Ca\n0.837643 0.565349 0.017927 Ca\n0.863286 0.537597 0.518041 Ca\n0.384079 0.006680 0.509287 Te\n0.311351 0.555498 0.268158 Te\n0.006680 0.615921 0.759287 Te\n0.057945 0.158197 0.995459 Te\n0.340921 0.559376 0.792325 Te\n0.169112 0.937472 0.790572 Te\n0.841803 0.057945 0.745459 Te\n0.688649 0.444502 0.768158 Te\n0.555498 0.688649 0.518158 Te\n0.615921 0.993320 0.009287 Te\n0.062528 0.169112 0.540572 Te\n0.830888 0.062528 0.290572 Te\n0.659079 0.440624 0.292325 Te\n0.440624 0.340921 0.542325 Te\n0.942055 0.841803 0.495459 Te\n0.937472 0.830888 0.040572 Te\n0.444502 0.311351 0.018158 Te\n0.158197 0.942055 0.245459 Te\n0.993320 0.384079 0.259287 Te\n0.559376 0.659079 0.042325 Te\n0.408818 0.241251 0.164211 O\n0.027602 0.504010 0.640681 O\n0.495990 0.027602 0.390681 O\n0.984212 0.508979 0.883159 O\n0.133387 0.817249 0.344891 O\n0.273850 0.447024 0.699742 O\n0.758749 0.408818 0.914211 O\n0.600428 0.801220 0.411843 O\n0.710233 0.098548 0.665064 O\n0.508979 0.015788 0.133159 O\n0.399572 0.198780 0.911843 O\n0.241251 0.591182 0.414211 O\n0.275034 0.883881 0.898478 O\n0.182751 0.133387 0.094891 O\n0.289767 0.901452 0.165064 O\n0.044367 0.777946 0.601330 O\n0.491021 0.984212 0.633159 O\n0.628266 0.141829 0.959675 O\n0.320589 0.334346 0.435309 O\n0.089840 0.255036 0.405349 O\n0.678410 0.601242 0.486055 O\n0.744964 0.089840 0.155349 O\n0.321590 0.398758 0.986055 O\n0.255036 0.910160 0.655349 O\n0.371734 0.858171 0.459675 O\n0.399973 0.223270 0.642496 O\n0.334346 0.679411 0.685309 O\n0.600027 0.776730 0.142496 O\n0.015788 0.491021 0.383159 O\n0.801220 0.399572 0.661843 O\n0.198780 0.600428 0.161843 O\n0.552976 0.273850 0.449742 O\n0.972398 0.495990 0.140681 O\n0.866613 0.182751 0.844891 O\n0.591182 0.758749 0.664211 O\n0.796173 0.915751 0.319813 O\n0.504010 0.972398 0.890681 O\n0.915751 0.203827 0.569813 O\n0.817249 0.866613 0.594891 O\n0.223270 0.600027 0.892496 O\n0.901452 0.710233 0.415064 O\n0.116119 0.275034 0.648478 O\n0.679411 0.665654 0.935309 O\n0.084249 0.796173 0.069813 O\n0.098548 0.289767 0.915064 O\n0.726150 0.552976 0.199742 O\n0.955633 0.222054 0.101330 O\n0.910160 0.744964 0.905349 O\n0.222054 0.044367 0.351330 O\n0.777946 0.955633 0.851330 O\n0.601242 0.321590 0.736055 O\n0.724966 0.116119 0.398478 O\n0.665654 0.320589 0.185309 O\n0.776730 0.399973 0.392496 O\n0.398758 0.678410 0.236055 O\n0.203827 0.084249 0.819813 O\n0.858171 0.628266 0.709675 O\n0.883881 0.724966 0.148478 O\n0.447024 0.726150 0.949742 O\n0.141829 0.371734 0.209675 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Ca",
"Te",
"O"
],
"chemical_system": "Ca-O-Te",
"density": 4.246917733122034,
"density_atomic": 0.0592915129111125,
"volume": 1686.5820265021075,
"volume_molar": 10.156834366881743,
"formula_full": "Ca20 Te20 O60",
"formula_reduced": "CaTeO3",
"formula_anonymous": "ABC3",
"energy": -640.68527626,
"energy_per_atom": -6.4068527626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.46527626,
"band_gap": 2.6673,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097468,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.268000Z",
"spacegroup": 78
}
]
}