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{
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"results": [
{
"id": "mp-1177323",
"created_at": "2022-09-04T14:48:06.187675Z",
"structure_string": "Li4 Nb1 V3 Cr2 P6 O24\n1.0\n8.610752 0.000000 0.000000\n3.965444 7.700765 0.000000\n4.132529 2.554134 7.447708\nLi Nb V Cr P O\n4 1 3 2 6 24\ndirect\n0.746732 0.147518 0.351121 Li\n0.295450 0.849200 0.652782 Li\n0.644407 0.294518 0.845194 Li\n0.856888 0.646631 0.300453 Li\n0.849415 0.845107 0.850419 Nb\n0.354976 0.353392 0.352852 V\n0.143824 0.149834 0.146238 V\n0.649086 0.649422 0.650568 V\n0.014486 0.999398 0.995676 Cr\n0.491476 0.504061 0.500956 Cr\n0.059481 0.743119 0.446691 P\n0.441231 0.056407 0.748025 P\n0.751016 0.432383 0.046791 P\n0.246673 0.555554 0.956944 P\n0.557593 0.950703 0.251767 P\n0.932669 0.247084 0.540352 P\n0.469826 0.906025 0.684615 O\n0.687405 0.462401 0.898460 O\n0.910355 0.671605 0.476780 O\n0.065680 0.905701 0.270872 O\n0.005834 0.805430 0.610602 O\n0.249940 0.592676 0.440911 O\n0.253614 0.081714 0.897450 O\n0.459751 0.237047 0.587307 O\n0.170705 0.412670 0.990739 O\n0.606179 0.421818 0.235225 O\n0.098921 0.762685 0.912912 O\n0.402099 0.009382 0.184529 O\n0.601767 0.997530 0.821755 O\n0.901913 0.239591 0.072271 O\n0.404430 0.573671 0.770087 O\n0.819501 0.594809 0.996147 O\n0.561448 0.759536 0.410931 O\n0.757189 0.903079 0.103011 O\n0.744218 0.411458 0.566085 O\n0.939939 0.184797 0.402178 O\n0.900137 0.100938 0.738809 O\n0.101679 0.291821 0.496932 O\n0.295001 0.532177 0.110975 O\n0.557065 0.094104 0.306588 O\n",
"nsites": 40,
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"elements": [
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"Nb",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Nb-O-P-V",
"density": 3.1852684088371244,
"density_atomic": 0.08099578121445605,
"volume": 493.8528822148188,
"volume_molar": 7.435128928573349,
"formula_full": "Li4 Nb1 V3 Cr2 P6 O24",
"formula_reduced": "Li4NbV3Cr2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -317.56472836,
"energy_per_atom": -7.939118209,
"energy_above_hull": null,
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"band_gap": 0.2989999999999999,
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"updated_at": "2021-11-28T01:38:24.763000Z",
"spacegroup": 1
},
{
"id": "mp-772930",
"created_at": "2022-09-04T14:48:06.992799Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.662556 0.000000 0.000000\n0.091987 8.855228 0.000000\n0.082161 0.294250 10.310274\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.756727 0.918274 0.119028 Na\n0.754377 0.918395 0.619963 Na\n0.000451 0.739512 0.374476 Na\n0.499956 0.739946 0.375360 Na\n0.499198 0.740452 0.873550 Na\n0.496692 0.258625 0.124459 Na\n0.497125 0.261665 0.622321 Na\n0.003880 0.260603 0.626070 Na\n0.983981 0.724429 0.881515 Li\n0.014585 0.271170 0.123488 Li\n0.241361 0.093074 0.373507 Li\n0.236012 0.089102 0.875109 Li\n0.249620 0.649232 0.107081 Fe\n0.247427 0.648089 0.609845 Fe\n0.752491 0.351646 0.387942 Fe\n0.752401 0.348876 0.891178 Fe\n0.755930 0.583027 0.145881 P\n0.753535 0.588318 0.649149 P\n0.247241 0.404634 0.349463 P\n0.244992 0.410998 0.854183 P\n0.240896 0.954043 0.135221 C\n0.247458 0.946713 0.640214 C\n0.753629 0.060259 0.361900 C\n0.759606 0.052632 0.866307 C\n0.746720 0.915229 0.353770 O\n0.773647 0.906889 0.860411 O\n0.250818 0.911207 0.015449 O\n0.248461 0.907311 0.518669 O\n0.247063 0.851607 0.229247 O\n0.240097 0.843150 0.732286 O\n0.935197 0.684483 0.100494 O\n0.561944 0.670848 0.103637 O\n0.936075 0.684137 0.601933 O\n0.562251 0.683447 0.612791 O\n0.753873 0.565657 0.297172 O\n0.252426 0.559421 0.415640 O\n0.764000 0.567798 0.800280 O\n0.228427 0.568754 0.915293 O\n0.770559 0.424568 0.087082 O\n0.232360 0.429840 0.199133 O\n0.750187 0.432635 0.585549 O\n0.242442 0.433734 0.703780 O\n0.437304 0.307025 0.382022 O\n0.069019 0.304846 0.397886 O\n0.439246 0.322748 0.893977 O\n0.070322 0.303992 0.899165 O\n0.762608 0.146815 0.258404 O\n0.754945 0.137193 0.760689 O\n0.751624 0.122581 0.475395 O\n0.749536 0.118519 0.977257 O\n0.225499 0.094959 0.164102 O\n0.253776 0.086892 0.671279 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8799424885942027,
"density_atomic": 0.08548551188699255,
"volume": 608.2902102609074,
"volume_molar": 7.044633209848425,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.31968541,
"energy_per_atom": -7.0830708732692305,
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"band_gap": 3.6665,
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"is_magnetic": true,
"total_magnetization": 16.0028208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.679000Z",
"spacegroup": 1
},
{
"id": "mp-1233744",
"created_at": "2022-09-04T14:48:11.326905Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.796590 0.036544 0.025791\n4.461606 7.581257 0.025793\n4.461606 2.563518 7.134735\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.743405 0.743405 0.743405 Mg\n0.149767 0.149767 0.149766 Fe\n0.353084 0.353084 0.353084 Fe\n0.625373 0.625374 0.625373 Fe\n0.014931 0.014935 0.014935 Ni\n0.492474 0.492472 0.492473 Ni\n0.873845 0.873845 0.873845 Sb\n0.052584 0.747270 0.444717 P\n0.444718 0.052584 0.747270 P\n0.747270 0.444718 0.052584 P\n0.253622 0.534663 0.961422 P\n0.534663 0.961422 0.253622 P\n0.961423 0.253622 0.534663 P\n0.098118 0.342783 0.483540 O\n0.342783 0.483539 0.098118 O\n0.072686 0.913521 0.255926 O\n0.483540 0.098118 0.342783 O\n0.997483 0.794496 0.620433 O\n0.245107 0.586726 0.431116 O\n0.255926 0.072686 0.913521 O\n0.431116 0.245107 0.586727 O\n0.145563 0.408080 0.029080 O\n0.586727 0.431115 0.245108 O\n0.105027 0.745487 0.956748 O\n0.408080 0.029079 0.145563 O\n0.620434 0.997483 0.794496 O\n0.913521 0.255927 0.072686 O\n0.391202 0.545511 0.758736 O\n0.794495 0.620434 0.997483 O\n0.545511 0.758736 0.391202 O\n0.745487 0.956748 0.105027 O\n0.758736 0.391202 0.545510 O\n0.029080 0.145563 0.408080 O\n0.491988 0.884115 0.699367 O\n0.956748 0.105027 0.745487 O\n0.699367 0.491989 0.884115 O\n0.884115 0.699368 0.491989 O\n",
"nsites": 37,
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"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.509865615033051,
"density_atomic": 0.0781428634762217,
"volume": 473.49173493314373,
"volume_molar": 7.706578044497299,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -276.69622246,
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"updated_at": "2021-11-28T01:38:31.313000Z",
"spacegroup": 146
},
{
"id": "mp-727111",
"created_at": "2022-09-04T14:42:43.138952Z",
"structure_string": "Mn2 H32 C8 N2 O4 F8\n1.0\n2.805888 8.131759 0.000000\n-2.805888 8.131759 0.000000\n0.000000 1.487676 10.768802\nMn H C N O F\n2 32 8 2 4 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.256821 0.210487 0.274979 H\n0.789513 0.743179 0.225021 H\n0.743179 0.789513 0.725021 H\n0.210487 0.256821 0.774979 H\n0.411760 0.016814 0.387767 H\n0.983186 0.588240 0.112233 H\n0.588240 0.983186 0.612233 H\n0.016814 0.411760 0.887767 H\n0.790481 0.395284 0.094829 H\n0.604716 0.209519 0.405171 H\n0.209519 0.604716 0.905171 H\n0.395284 0.790481 0.594829 H\n0.001551 0.196870 0.219735 H\n0.803130 0.998449 0.280265 H\n0.998449 0.803130 0.780265 H\n0.196870 0.001551 0.719735 H\n0.960602 0.079068 0.122288 H\n0.920932 0.039398 0.377712 H\n0.039398 0.920932 0.877712 H\n0.079068 0.960602 0.622288 H\n0.470529 0.707197 0.257984 H\n0.292803 0.529471 0.242016 H\n0.529471 0.292803 0.742016 H\n0.707197 0.470529 0.757984 H\n0.397442 0.614204 0.386577 H\n0.385796 0.602558 0.113423 H\n0.602558 0.385796 0.613423 H\n0.614204 0.397442 0.886577 H\n0.695757 0.481547 0.375846 H\n0.518453 0.304243 0.124154 H\n0.304243 0.518453 0.624154 H\n0.481547 0.695757 0.875846 H\n0.867383 0.247096 0.164876 C\n0.752904 0.132617 0.335124 C\n0.132617 0.752904 0.835124 C\n0.247096 0.867383 0.664876 C\n0.546885 0.553074 0.323579 C\n0.446926 0.453115 0.176421 C\n0.453115 0.446926 0.676421 C\n0.553074 0.546885 0.823579 C\n0.654156 0.345844 0.250000 N\n0.345844 0.654156 0.750000 N\n0.238786 0.182449 0.364553 O\n0.817551 0.761214 0.135447 O\n0.761214 0.817551 0.635447 O\n0.182449 0.238786 0.864553 O\n0.149526 0.574450 0.439480 F\n0.425550 0.850474 0.060520 F\n0.850474 0.425550 0.560520 F\n0.574449 0.149526 0.939480 F\n0.740126 0.740968 0.380815 F\n0.259032 0.259874 0.119185 F\n0.259874 0.259032 0.619185 F\n0.740968 0.740126 0.880815 F\n",
"nsites": 56,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mn-N-O",
"density": 1.6294336851060947,
"density_atomic": 0.11395563583977952,
"volume": 491.41931057043496,
"volume_molar": 5.284636179352349,
"formula_full": "Mn2 H32 C8 N2 O4 F8",
"formula_reduced": "MnH16C4N(OF2)2",
"formula_anonymous": "ABC2D4E4F16",
"energy": -303.67003781,
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"updated_at": "2021-11-28T01:35:58.776000Z",
"spacegroup": 15
},
{
"id": "mp-1177597",
"created_at": "2022-09-04T14:48:11.535784Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.089597 0.000000 0.000000\n0.000000 10.459856 0.000000\n0.000000 0.005686 14.300350\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749481 0.998898 0.666994 Li\n0.250907 0.999594 0.999477 Li\n0.749093 0.999594 0.999477 Li\n0.249913 0.998736 0.333550 Li\n0.750087 0.998736 0.333550 Li\n0.250519 0.998898 0.666994 Li\n0.249794 0.501204 0.500429 Li\n0.750206 0.501204 0.500429 Li\n0.250259 0.501118 0.167024 Li\n0.749741 0.501118 0.167024 Li\n0.250617 0.500856 0.832975 Li\n0.749383 0.500856 0.832975 Li\n0.000000 0.218665 0.159891 Mn\n0.000000 0.218760 0.825569 Mn\n0.500000 0.280780 0.326764 Mn\n0.000000 0.719950 0.007130 Mn\n0.000000 0.218301 0.492667 Fe\n0.500000 0.281434 0.658973 Fe\n0.500000 0.280438 0.992002 Fe\n0.000000 0.719938 0.341794 Fe\n0.000000 0.722827 0.673823 Co\n0.500000 0.778213 0.839603 Co\n0.500000 0.780962 0.506443 Co\n0.500000 0.781082 0.172637 Co\n0.500000 0.092450 0.805136 P\n0.500000 0.091898 0.137957 P\n0.500000 0.092023 0.473767 P\n0.000000 0.408063 0.305995 P\n0.000000 0.407678 0.638875 P\n0.000000 0.406825 0.972783 P\n0.500000 0.596488 0.361018 P\n0.500000 0.594429 0.028507 P\n0.500000 0.596092 0.693808 P\n0.000000 0.905126 0.859694 P\n0.000000 0.904195 0.194955 P\n0.000000 0.903934 0.527883 P\n0.000000 0.040972 0.237675 O\n0.000000 0.041645 0.569431 O\n0.000000 0.041583 0.902480 O\n0.500000 0.095118 0.581143 O\n0.500000 0.096793 0.912475 O\n0.500000 0.095123 0.245421 O\n0.298541 0.162520 0.092989 O\n0.701459 0.162520 0.092989 O\n0.297071 0.162722 0.429557 O\n0.702929 0.162722 0.429557 O\n0.298678 0.163120 0.759534 O\n0.701322 0.163120 0.759534 O\n0.797440 0.335795 0.594785 O\n0.202560 0.335795 0.594785 O\n0.797945 0.337747 0.261159 O\n0.202055 0.337747 0.261159 O\n0.796659 0.335627 0.929430 O\n0.203341 0.335627 0.929430 O\n0.000000 0.403876 0.413609 O\n0.000000 0.406211 0.079929 O\n0.000000 0.404897 0.746368 O\n0.500000 0.459409 0.403227 O\n0.500000 0.456459 0.068500 O\n0.500000 0.458353 0.735092 O\n0.000000 0.545382 0.265063 O\n0.000000 0.543065 0.929495 O\n0.000000 0.545209 0.598092 O\n0.500000 0.598261 0.253587 O\n0.500000 0.598923 0.920610 O\n0.500000 0.598992 0.586232 O\n0.299275 0.664986 0.074107 O\n0.297991 0.667530 0.405741 O\n0.296571 0.666837 0.738299 O\n0.703429 0.666837 0.738299 O\n0.700725 0.664986 0.074107 O\n0.702009 0.667530 0.405741 O\n0.795428 0.834964 0.903032 O\n0.204572 0.834964 0.903032 O\n0.795789 0.833323 0.238228 O\n0.796671 0.832571 0.572188 O\n0.204211 0.833323 0.238228 O\n0.203329 0.832571 0.572188 O\n0.000000 0.902715 0.751975 O\n0.000000 0.903047 0.420469 O\n0.000000 0.904973 0.087272 O\n0.500000 0.954162 0.765282 O\n0.500000 0.953564 0.097688 O\n0.500000 0.954423 0.432217 O\n",
"nsites": 84,
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"elements": [
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"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4670176562451602,
"density_atomic": 0.09221856518490476,
"volume": 910.8794940755589,
"volume_molar": 6.5302911056197654,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.7695466700001,
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"updated_at": "2021-11-28T01:38:25.592000Z",
"spacegroup": 6
},
{
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"created_at": "2022-09-04T14:43:10.735401Z",
"structure_string": "Mg1 Al2 Ga2 Cu4 As4 O20\n1.0\n-0.035471 0.009758 5.897376\n7.582783 -0.016353 -1.369636\n-0.019164 10.400989 0.015551\nMg Al Ga Cu As O\n1 2 2 4 4 20\ndirect\n0.643703 0.330633 0.066317 Mg\n0.436804 0.128272 0.320717 Al\n0.066300 0.857308 0.818958 Al\n0.569202 0.873435 0.682994 Ga\n0.943568 0.122189 0.184110 Ga\n0.874369 0.517056 0.368518 Cu\n0.592066 0.548627 0.845390 Cu\n0.112346 0.538686 0.644303 Cu\n0.327971 0.481749 0.173769 Cu\n0.591943 0.281539 0.606807 As\n0.921568 0.721393 0.100656 As\n0.431536 0.730075 0.400290 As\n0.100564 0.270574 0.887025 As\n0.644387 0.117575 0.709499 O\n0.850990 0.881373 0.200017 O\n0.374069 0.895047 0.300718 O\n0.135046 0.091068 0.798667 O\n0.846645 0.392320 0.538683 O\n0.675296 0.596099 0.032648 O\n0.172243 0.627960 0.466428 O\n0.356227 0.355610 0.966491 O\n0.694875 0.219814 0.237357 O\n0.775567 0.776645 0.780665 O\n0.271681 0.771645 0.727902 O\n0.233430 0.217006 0.229775 O\n0.453117 0.426594 0.688702 O\n0.022727 0.563867 0.190354 O\n0.550768 0.574666 0.314499 O\n0.990738 0.432263 0.812142 O\n0.417798 0.183135 0.484659 O\n0.113046 0.818655 0.986801 O\n0.633238 0.822127 0.511982 O\n0.894922 0.201067 0.009661 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Ga",
"Cu",
"As",
"O"
],
"chemical_system": "Al-As-Cu-Ga-Mg-O",
"density": 3.9013437888495677,
"density_atomic": 0.07102749329972377,
"volume": 464.6088221182985,
"volume_molar": 8.47860522767938,
"formula_full": "Mg1 Al2 Ga2 Cu4 As4 O20",
"formula_reduced": "MgAl2Ga2Cu4(AsO5)4",
"formula_anonymous": "AB2C2D4E4F20",
"energy": -211.66003874,
"energy_per_atom": -6.413940567878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.92003874,
"band_gap": 0.0176999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.767000Z",
"spacegroup": 1
},
{
"id": "mp-560036",
"created_at": "2022-09-04T14:48:20.244898Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n-6.500545 6.500545 6.500545\n6.500545 -6.500545 6.500545\n6.500545 6.500545 -6.500545\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.000000 0.039443 0.500000 Li\n0.500000 0.000000 0.039443 Li\n0.039443 0.500000 0.000000 Li\n0.542867 0.500000 0.000000 Li\n0.500000 0.000000 0.542867 Li\n0.957133 0.957133 0.957133 Li\n0.460557 0.460557 0.460557 Li\n0.000000 0.542867 0.500000 Li\n0.163982 0.413982 0.750000 Ca\n0.844144 0.750000 0.594144 Ca\n0.905856 0.655856 0.250000 Ca\n0.594144 0.844144 0.750000 Ca\n0.413982 0.750000 0.163982 Ca\n0.336018 0.086018 0.250000 Ca\n0.750000 0.594144 0.844144 Ca\n0.250000 0.905856 0.655856 Ca\n0.250000 0.336018 0.086018 Ca\n0.750000 0.163982 0.413982 Ca\n0.655856 0.250000 0.905856 Ca\n0.086018 0.250000 0.336018 Ca\n0.464741 0.701127 0.424420 Be\n0.798873 0.263614 0.723294 Be\n0.040320 0.075580 0.776706 Be\n0.075580 0.776706 0.040320 Be\n0.424420 0.464741 0.701127 Be\n0.459680 0.236386 0.035259 Be\n0.701127 0.424420 0.464741 Be\n0.035259 0.459680 0.236386 Be\n0.263614 0.723294 0.798873 Be\n0.776706 0.040320 0.075580 Be\n0.723294 0.798873 0.263614 Be\n0.236386 0.035259 0.459680 Be\n0.956063 0.531600 0.735411 Si\n0.924463 0.203811 0.968400 Si\n0.968400 0.924463 0.203811 Si\n0.575537 0.543937 0.279348 Si\n0.543937 0.279348 0.575537 Si\n0.296189 0.220652 0.764589 Si\n0.531600 0.735411 0.956063 Si\n0.735411 0.956063 0.531600 Si\n0.220652 0.764589 0.296189 Si\n0.203811 0.968400 0.924463 Si\n0.764589 0.296189 0.220652 Si\n0.279348 0.575537 0.543937 Si\n0.638658 0.824073 0.548921 O\n0.675927 0.314585 0.724847 O\n0.360163 0.685536 0.910034 O\n0.314585 0.724847 0.675927 O\n0.775153 0.089737 0.951079 O\n0.861342 0.410263 0.185415 O\n0.910034 0.360163 0.685536 O\n0.903954 0.992197 0.612877 O\n0.992197 0.612877 0.903954 O\n0.049871 0.325373 0.139837 O\n0.380558 0.384796 0.790048 O\n0.174627 0.224498 0.814464 O\n0.548921 0.638658 0.824073 O\n0.275502 0.450129 0.589966 O\n0.685536 0.910034 0.360163 O\n0.115204 0.495762 0.405252 O\n0.495762 0.405252 0.115204 O\n0.612877 0.903954 0.992197 O\n0.088242 0.596046 0.208923 O\n0.325373 0.139837 0.049871 O\n0.909490 0.004238 0.119442 O\n0.951079 0.775153 0.089737 O\n0.411758 0.620680 0.507803 O\n0.790048 0.380558 0.384796 O\n0.384796 0.790048 0.380558 O\n0.094748 0.590510 0.709952 O\n0.208923 0.088242 0.596046 O\n0.410263 0.185415 0.861342 O\n0.450129 0.589966 0.275502 O\n0.709952 0.094748 0.590510 O\n0.185415 0.861342 0.410263 O\n0.620680 0.507803 0.411758 O\n0.879320 0.291077 0.887123 O\n0.596046 0.208923 0.088242 O\n0.089737 0.951079 0.775153 O\n0.405252 0.115204 0.495762 O\n0.507803 0.411758 0.620680 O\n0.119442 0.909490 0.004238 O\n0.224498 0.814464 0.174627 O\n0.589966 0.275502 0.450129 O\n0.291077 0.887123 0.879320 O\n0.139837 0.049871 0.325373 O\n0.590510 0.709952 0.094748 O\n0.724847 0.675927 0.314585 O\n0.824073 0.548921 0.638658 O\n0.814464 0.174627 0.224498 O\n0.004238 0.119442 0.909490 O\n0.887123 0.879320 0.291077 O\n0.000000 0.210031 0.500000 F\n0.710044 0.500000 0.000000 F\n0.500000 0.000000 0.710044 F\n0.000000 0.710044 0.500000 F\n0.210031 0.500000 0.000000 F\n0.500000 0.000000 0.210031 F\n0.289969 0.289969 0.289969 F\n0.789956 0.789956 0.789956 F\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Li",
"Ca",
"Be",
"Si",
"O",
"F"
],
"chemical_system": "Be-Ca-F-Li-O-Si",
"density": 2.8738079155762253,
"density_atomic": 0.091010332609343,
"volume": 1098.7763381685975,
"volume_molar": 6.616985772208654,
"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
"formula_reduced": "Li2Ca3Be3Si3(O6F)2",
"formula_anonymous": "A2B2C3D3E3F12",
"energy": -736.94982926,
"energy_per_atom": -7.3694982926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -700.27782926,
"band_gap": 5.843100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0642262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.242000Z",
"spacegroup": 199
}
]
}