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{
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{
"id": "mp-1195779",
"created_at": "2022-09-04T14:47:01.958758Z",
"structure_string": "Na4 Nd4 P8 H8 C4 O28\n1.0\n15.299755 0.000000 0.000000\n0.000000 6.751007 0.000000\n0.000000 0.178251 6.829484\nNa Nd P H C O\n4 4 8 8 4 28\ndirect\n0.029155 0.138808 0.800878 Na\n0.529155 0.361192 0.199122 Na\n0.970845 0.861192 0.199122 Na\n0.470845 0.638808 0.800878 Na\n0.101873 0.399350 0.325258 Nd\n0.601873 0.100650 0.674742 Nd\n0.898127 0.600650 0.674742 Nd\n0.398127 0.899350 0.325258 Nd\n0.904529 0.366768 0.178382 P\n0.404529 0.133232 0.821618 P\n0.095471 0.633232 0.821618 P\n0.595471 0.866768 0.178382 P\n0.158338 0.894608 0.470416 P\n0.658338 0.605392 0.529584 P\n0.841662 0.105392 0.529584 P\n0.341662 0.394608 0.470416 P\n0.760784 0.323722 0.313130 H\n0.260784 0.176278 0.686870 H\n0.239216 0.676278 0.686870 H\n0.739216 0.823722 0.313130 H\n0.795776 0.111685 0.186428 H\n0.295776 0.388315 0.813572 H\n0.204224 0.888315 0.813572 H\n0.704224 0.611685 0.186428 H\n0.816556 0.223947 0.291081 C\n0.316556 0.276053 0.708919 C\n0.183444 0.776053 0.708919 C\n0.683444 0.723947 0.291081 C\n0.099109 0.756232 0.355999 O\n0.599109 0.743768 0.644001 O\n0.900891 0.243768 0.644001 O\n0.400891 0.256232 0.355999 O\n0.981376 0.223657 0.134003 O\n0.481376 0.276343 0.865997 O\n0.018624 0.776343 0.865997 O\n0.518624 0.723657 0.134003 O\n0.111991 0.092298 0.510610 O\n0.611991 0.407702 0.489390 O\n0.888009 0.907702 0.489390 O\n0.388009 0.592298 0.510610 O\n0.866921 0.472209 0.995216 O\n0.366921 0.027791 0.004784 O\n0.133079 0.527791 0.004784 O\n0.633079 0.972209 0.995216 O\n0.939660 0.521283 0.324042 O\n0.439660 0.978717 0.675958 O\n0.060340 0.478717 0.675958 O\n0.560340 0.021283 0.324042 O\n0.247737 0.929328 0.371624 O\n0.747737 0.570672 0.628376 O\n0.752263 0.070672 0.628376 O\n0.252263 0.429328 0.371624 O\n0.161152 0.155515 0.081056 O\n0.661152 0.344485 0.918944 O\n0.838848 0.844485 0.918944 O\n0.338848 0.655515 0.081056 O\n",
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"elements": [
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"H",
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],
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"density_atomic": 0.07938658139404535,
"volume": 705.4088866988353,
"volume_molar": 7.585842159027282,
"formula_full": "Na4 Nd4 P8 H8 C4 O28",
"formula_reduced": "NaNdP2H2CO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -385.19732658,
"energy_per_atom": -6.8785236889285715,
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"updated_at": "2021-11-28T01:37:53.289000Z",
"spacegroup": 14
},
{
"id": "mp-1199113",
"created_at": "2022-09-04T14:42:40.360118Z",
"structure_string": "Na4 Tb4 P8 H8 C4 O28\n1.0\n15.195571 0.000000 0.000000\n0.000000 6.638127 0.000000\n0.000000 0.180184 6.730059\nNa Tb P H C O\n4 4 8 8 4 28\ndirect\n0.028066 0.860787 0.203212 Na\n0.528066 0.639213 0.796788 Na\n0.971934 0.139213 0.796788 Na\n0.471934 0.360787 0.203212 Na\n0.897680 0.403715 0.326628 Tb\n0.397680 0.096285 0.673372 Tb\n0.102320 0.596285 0.673372 Tb\n0.602320 0.903715 0.326628 Tb\n0.092371 0.367881 0.181131 P\n0.592371 0.132119 0.818869 P\n0.907629 0.632119 0.818869 P\n0.407629 0.867881 0.181131 P\n0.838909 0.898124 0.468703 P\n0.338909 0.601876 0.531297 P\n0.161091 0.101876 0.531297 P\n0.661091 0.398124 0.468703 P\n0.761265 0.678852 0.697906 H\n0.261265 0.821148 0.302094 H\n0.238735 0.321148 0.302094 H\n0.738735 0.178852 0.697906 H\n0.799336 0.892269 0.822127 H\n0.299336 0.607731 0.177873 H\n0.200664 0.107731 0.177873 H\n0.700664 0.392269 0.822127 H\n0.818161 0.778976 0.713222 C\n0.318161 0.721024 0.286778 C\n0.181839 0.221024 0.286778 C\n0.681839 0.278976 0.713222 C\n0.896055 0.753900 0.349541 O\n0.396055 0.746100 0.650459 O\n0.103945 0.246100 0.650459 O\n0.603945 0.253900 0.349541 O\n0.942318 0.478849 0.666479 O\n0.442318 0.021151 0.333521 O\n0.057682 0.521151 0.333521 O\n0.557682 0.978849 0.666479 O\n0.752338 0.435038 0.376303 O\n0.252338 0.064962 0.623697 O\n0.247662 0.564962 0.623697 O\n0.747662 0.935038 0.376303 O\n0.873649 0.520929 0.006353 O\n0.373649 0.979071 0.993647 O\n0.126351 0.479071 0.993647 O\n0.626351 0.020929 0.006353 O\n0.015225 0.221195 0.139031 O\n0.515225 0.278805 0.860969 O\n0.984775 0.778805 0.860969 O\n0.484775 0.721195 0.139031 O\n0.887694 0.097942 0.505297 O\n0.387694 0.402058 0.494703 O\n0.112306 0.902058 0.494703 O\n0.612306 0.597942 0.505297 O\n0.839998 0.171533 0.087603 O\n0.339998 0.328467 0.912397 O\n0.160002 0.828467 0.912397 O\n0.660002 0.671533 0.087603 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Na",
"Tb",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-P-Tb",
"density": 3.619048332172801,
"density_atomic": 0.08249100113055904,
"volume": 678.8619271497073,
"volume_molar": 7.300360860536434,
"formula_full": "Na4 Tb4 P8 H8 C4 O28",
"formula_reduced": "NaTbP2H2CO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -385.88961027,
"energy_per_atom": -6.890885897678571,
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"energy_uncorrected": -366.65361027,
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"updated_at": "2021-11-28T01:35:52.713000Z",
"spacegroup": 14
},
{
"id": "mp-1235322",
"created_at": "2022-09-04T14:39:49.195655Z",
"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.827668 0.000000 0.000000\n0.000000 4.002341 0.000000\n0.000000 0.000000 12.737859\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.500000 0.521730 0.214242 Ba\n0.500000 0.521730 0.785758 Ba\n0.500000 0.355335 0.000000 Li\n0.500000 0.505671 0.500000 Sm\n0.000000 0.945186 0.000000 Co\n0.000000 0.007665 0.378579 Cu\n0.000000 0.007665 0.621421 Cu\n0.500000 0.005925 0.381751 O\n0.500000 0.005925 0.618249 O\n0.000000 0.974604 0.144630 O\n0.000000 0.974604 0.855370 O\n0.000000 0.506838 0.380356 O\n0.000000 0.506838 0.619644 O\n0.000000 0.460282 0.000000 O\n",
"nsites": 14,
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"elements": [
"Ba",
"Li",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Li-O-Sm",
"density": 6.21173456865306,
"density_atomic": 0.0717436138824806,
"volume": 195.13931961850508,
"volume_molar": 8.39397464680905,
"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
"formula_reduced": "Ba2LiSmCoCu2O7",
"formula_anonymous": "ABCD2E2F7",
"energy": -89.73155142,
"energy_per_atom": -6.40939653,
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"updated_at": "2021-11-28T01:34:28.639000Z",
"spacegroup": 25
},
{
"id": "mp-720410",
"created_at": "2022-09-04T14:48:23.350874Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n7.144030 0.000000 0.000000\n-1.655677 10.404315 0.000000\n-0.142210 -0.554322 12.324510\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.221469 0.340097 0.095135 K\n0.778531 0.659903 0.904865 K\n0.728671 0.450454 0.351211 K\n0.271329 0.549546 0.648789 K\n0.611023 0.977687 0.109214 Na\n0.388977 0.022313 0.890786 Na\n0.089763 0.880319 0.407016 Ca\n0.910237 0.119681 0.592984 Ca\n0.590209 0.874168 0.419990 Ca\n0.409791 0.125832 0.580010 Ca\n0.102299 0.987185 0.100127 Ti\n0.897701 0.012815 0.899873 Ti\n0.126232 0.869304 0.692465 Si\n0.873768 0.130696 0.307535 Si\n0.574981 0.871292 0.701259 Si\n0.425019 0.128708 0.298741 Si\n0.804046 0.685145 0.586129 Si\n0.195954 0.314855 0.413871 Si\n0.003728 0.316163 0.817035 Si\n0.996272 0.683837 0.182965 Si\n0.431838 0.310006 0.812103 Si\n0.568162 0.689994 0.187897 Si\n0.734031 0.397670 0.649622 Si\n0.265969 0.602330 0.350378 Si\n0.719857 0.275538 0.988681 Si\n0.280143 0.724462 0.011319 Si\n0.300036 0.741024 0.829812 H\n0.699964 0.258976 0.170188 H\n0.003485 0.724581 0.658231 O\n0.996515 0.275419 0.341769 O\n0.051045 0.920987 0.806581 O\n0.948955 0.079013 0.193419 O\n0.128229 0.965187 0.593660 O\n0.871771 0.034813 0.406340 O\n0.341053 0.833718 0.719697 O\n0.658947 0.166282 0.280303 O\n0.665981 0.918053 0.819452 O\n0.334019 0.081947 0.180548 O\n0.618102 0.969479 0.604028 O\n0.381898 0.030521 0.395972 O\n0.632062 0.728155 0.662313 O\n0.367938 0.271845 0.337687 O\n0.814520 0.744206 0.468547 O\n0.185480 0.255794 0.531453 O\n0.761535 0.526270 0.575639 O\n0.238465 0.473730 0.424361 O\n0.931882 0.408038 0.723612 O\n0.068118 0.591962 0.276388 O\n0.911194 0.356390 0.933698 O\n0.088806 0.643610 0.066302 O\n0.942020 0.165806 0.784366 O\n0.057980 0.834194 0.215634 O\n0.232134 0.368149 0.829132 O\n0.767866 0.631851 0.170868 O\n0.409057 0.168279 0.760365 O\n0.590943 0.831721 0.239635 O\n0.532929 0.327083 0.935041 O\n0.467071 0.672917 0.064959 O\n0.560308 0.416899 0.734585 O\n0.439692 0.583101 0.265415 O\n0.696394 0.269099 0.573657 O\n0.303606 0.730901 0.426343 O\n0.727425 0.326690 0.116772 O\n0.272575 0.673310 0.883228 O\n0.711754 0.121847 0.971385 O\n0.288246 0.878153 0.028615 O\n0.117990 0.097952 0.986488 O\n0.882010 0.902048 0.013512 O\n",
"nsites": 68,
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"elements": [
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"Ca",
"Ti",
"Si",
"H",
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],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.707442201742065,
"density_atomic": 0.0742305176554341,
"volume": 916.0652808006115,
"volume_molar": 8.112755979897363,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -524.99693426,
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"updated_at": "2021-11-28T01:39:16.058000Z",
"spacegroup": 2
},
{
"id": "mp-734213",
"created_at": "2022-09-04T14:40:17.177420Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n10.499550 0.000000 0.000000\n-0.584674 12.336415 0.000000\n-1.140038 -0.152530 7.049145\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.099807 0.222744 0.343107 K\n0.900193 0.777256 0.656893 K\n0.350704 0.728859 0.448526 K\n0.649296 0.271141 0.551474 K\n0.110038 0.611281 0.977854 Na\n0.889962 0.388719 0.022146 Na\n0.406794 0.088629 0.878937 Ca\n0.593206 0.911371 0.121063 Ca\n0.420135 0.590689 0.875469 Ca\n0.579865 0.409311 0.124531 Ca\n0.100307 0.102350 0.987855 Ti\n0.899693 0.897650 0.012145 Ti\n0.691547 0.126102 0.869756 Si\n0.308453 0.873898 0.130244 Si\n0.699860 0.574996 0.871394 Si\n0.300140 0.425004 0.128606 Si\n0.583837 0.802302 0.684343 Si\n0.416163 0.197698 0.315657 Si\n0.817194 0.003020 0.316719 Si\n0.182806 0.996980 0.683281 Si\n0.811585 0.430607 0.310578 Si\n0.188415 0.569393 0.689422 Si\n0.648818 0.732158 0.397227 Si\n0.351182 0.267842 0.602773 Si\n0.988051 0.719819 0.277588 Si\n0.011949 0.280181 0.722412 Si\n0.830955 0.296503 0.730116 H\n0.169045 0.703497 0.269884 H\n0.655232 0.002902 0.724860 O\n0.344768 0.997098 0.275140 O\n0.806239 0.051463 0.920337 O\n0.193761 0.948537 0.079663 O\n0.593394 0.126047 0.966208 O\n0.406606 0.873953 0.033792 O\n0.717785 0.341117 0.834221 O\n0.282215 0.658883 0.165779 O\n0.818030 0.666517 0.918937 O\n0.181970 0.333483 0.081063 O\n0.602964 0.620724 0.969607 O\n0.397036 0.379276 0.030393 O\n0.660819 0.631580 0.727605 O\n0.339181 0.368420 0.272395 O\n0.466219 0.811185 0.742355 O\n0.533781 0.188815 0.257645 O\n0.573723 0.760083 0.524820 O\n0.426277 0.239917 0.475180 O\n0.723104 0.929839 0.407105 O\n0.276896 0.070161 0.592895 O\n0.933359 0.911320 0.357490 O\n0.066641 0.088680 0.642510 O\n0.785175 0.940092 0.165193 O\n0.214825 0.059908 0.834807 O\n0.829065 0.231513 0.368717 O\n0.170935 0.768487 0.631283 O\n0.759297 0.407245 0.167903 O\n0.240703 0.592755 0.832097 O\n0.934162 0.531628 0.326628 O\n0.065838 0.468372 0.673372 O\n0.734402 0.560005 0.417617 O\n0.265598 0.439995 0.582383 O\n0.572281 0.693909 0.268103 O\n0.427719 0.306091 0.731897 O\n0.114893 0.729754 0.335871 O\n0.885107 0.270246 0.664129 O\n0.973628 0.711053 0.122627 O\n0.026372 0.288947 0.877373 O\n0.987415 0.118032 0.098745 O\n0.012585 0.881968 0.901255 O\n",
"nsites": 68,
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"elements": [
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"Si",
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],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.7163736991880887,
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"volume": 913.0532376791856,
"volume_molar": 8.086081056879104,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -284.97336217000003,
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"updated_at": "2021-11-28T01:35:02.634000Z",
"spacegroup": 2
},
{
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{
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{
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{
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{
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"density_atomic": 0.08324768931719151,
"volume": 180.18518139100283,
"volume_molar": 7.234003501351677,
"formula_full": "Li1 Mn1 V1 P2 O8 F2",
"formula_reduced": "LiMnVP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -114.47293926,
"energy_per_atom": -7.631529284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.68493926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.954000Z",
"spacegroup": 1
},
{
"id": "mp-777388",
"created_at": "2022-09-04T14:46:04.471956Z",
"structure_string": "Li2 V2 Fe2 P4 O16 F4\n1.0\n5.156975 0.015113 0.037720\n2.405853 2.521943 6.583961\n-1.346285 -8.109254 6.492070\nLi V Fe P O F\n2 2 2 4 16 4\ndirect\n0.553688 0.370274 0.804512 Li\n0.053747 0.870302 0.304499 Li\n0.501336 0.496691 0.498597 V\n0.001408 0.996604 0.998563 V\n0.004002 0.502659 0.002378 Fe\n0.504098 0.002778 0.502324 Fe\n0.996323 0.437654 0.320623 P\n0.496373 0.937618 0.820600 P\n0.997789 0.563720 0.678205 P\n0.497826 0.063712 0.178183 P\n0.743226 0.519342 0.389087 O\n0.243257 0.019337 0.889057 O\n0.643923 0.712963 0.888870 O\n0.143977 0.212993 0.388862 O\n0.868304 0.494241 0.170550 O\n0.368428 0.994220 0.670525 O\n0.781297 0.461210 0.664502 O\n0.281400 0.961155 0.164478 O\n0.187889 0.556325 0.345697 O\n0.687930 0.056285 0.845699 O\n0.143722 0.507075 0.828424 O\n0.643735 0.007109 0.328406 O\n0.364911 0.287113 0.103941 O\n0.864919 0.787113 0.603946 O\n0.256463 0.468083 0.617083 O\n0.756539 0.968111 0.117081 O\n0.846865 0.290425 0.966377 F\n0.346887 0.790461 0.466380 F\n0.147352 0.713056 0.028975 F\n0.647419 0.213135 0.529003 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.162568942943041,
"density_atomic": 0.08361401737486358,
"volume": 358.7915153687943,
"volume_molar": 7.20231003014861,
"formula_full": "Li2 V2 Fe2 P4 O16 F4",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -226.08257946,
"energy_per_atom": -7.536085982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.33057946,
"band_gap": 1.7351,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.458000Z",
"spacegroup": 1
}
]
}