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{
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"results": [
{
"id": "mp-1233960",
"created_at": "2022-09-04T14:45:56.107926Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n5.962239 0.000000 0.000000\n0.000000 8.980456 -0.541857\n0.000000 1.182542 10.837430\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.828394 0.588469 Ba\n0.750000 0.552101 0.779809 Ba\n0.250000 0.451724 0.224236 Ba\n0.750000 0.005177 0.878418 Ba\n0.250000 0.969167 0.175603 Ba\n0.750000 0.173110 0.404895 Ba\n0.250000 0.304159 0.936559 Mg\n0.250000 0.241732 0.658225 Sc\n0.750000 0.759574 0.296245 Sc\n0.250000 0.477863 0.520859 C\n0.750000 0.539309 0.472009 C\n0.250000 0.590337 0.447704 O\n0.750000 0.678549 0.500967 O\n0.250000 0.485980 0.640888 O\n0.250000 0.340577 0.480750 O\n0.750000 0.431656 0.553849 O\n0.750000 0.514753 0.354396 O\n0.482189 0.207255 0.228357 F\n0.250000 0.077274 0.946511 F\n0.750000 0.929651 0.125780 F\n0.517453 0.797496 0.781299 F\n0.477328 0.088643 0.611255 F\n0.490281 0.699291 0.194456 F\n0.016367 0.272944 0.795022 F\n0.483633 0.272944 0.795022 F\n0.022672 0.088643 0.611255 F\n0.981457 0.908828 0.371526 F\n0.982547 0.797496 0.781299 F\n0.017811 0.207255 0.228357 F\n0.009719 0.699291 0.194456 F\n0.518543 0.908828 0.371526 F\n",
"nsites": 31,
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"elements": [
"Ba",
"Mg",
"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 3.76452538523028,
"density_atomic": 0.053073494289969755,
"volume": 584.0957037919891,
"volume_molar": 11.346795308214917,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -208.66782166,
"energy_per_atom": -6.731220053548387,
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"energy_uncorrected": -198.07782166,
"band_gap": 0.4683999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.049000Z",
"spacegroup": 6
},
{
"id": "mp-1199010",
"created_at": "2022-09-04T14:46:17.316213Z",
"structure_string": "Zn2 P4 H6 C8 N2 O16\n1.0\n4.997401 0.000000 7.426192\n4.997401 0.000000 -7.426192\n-4.997401 8.016008 0.000000\nZn P H C N O\n2 4 6 8 2 16\ndirect\n0.515423 0.484577 0.000000 Zn\n0.265423 0.734577 0.500000 Zn\n0.258366 0.548498 0.743084 P\n0.451502 0.741634 0.256916 P\n0.265282 0.055414 0.756916 P\n0.944586 0.734718 0.243084 P\n0.275004 0.724996 0.000000 H\n0.025004 0.974996 0.500000 H\n0.111079 0.258801 0.677746 H\n0.741199 0.888921 0.322254 H\n0.183332 0.831054 0.822254 H\n0.168946 0.816668 0.177746 H\n0.618640 0.496190 0.476483 C\n0.503810 0.381360 0.523517 C\n0.892157 0.269708 0.023517 C\n0.730292 0.107843 0.976483 C\n0.619417 0.329971 0.622276 C\n0.670029 0.380583 0.377724 C\n0.747142 0.957696 0.877724 C\n0.042304 0.252858 0.122276 C\n0.668847 0.331153 0.500000 N\n0.918847 0.081153 0.000000 N\n0.439204 0.554780 0.826338 O\n0.445220 0.560796 0.173662 O\n0.362865 0.978442 0.673662 O\n0.021558 0.637135 0.326338 O\n0.407481 0.226713 0.919327 O\n0.773287 0.592519 0.080673 O\n0.238154 0.557386 0.580673 O\n0.442614 0.761846 0.419327 O\n0.248837 0.704523 0.861245 O\n0.295477 0.751163 0.138755 O\n0.137592 0.093278 0.638755 O\n0.906722 0.862408 0.361245 O\n0.093394 0.368085 0.707897 O\n0.631915 0.906606 0.292103 O\n0.135497 0.910188 0.792103 O\n0.089812 0.864503 0.207897 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.7885745026331341,
"density_atomic": 0.06386826023130494,
"volume": 594.974716116885,
"volume_molar": 9.429003918676111,
"formula_full": "Zn2 P4 H6 C8 N2 O16",
"formula_reduced": "ZnP2H3C4NO8",
"formula_anonymous": "ABC2D3E4F8",
"energy": -245.21909151000003,
"energy_per_atom": -6.4531339871052635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -232.43109151,
"band_gap": 0.0153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.665000Z",
"spacegroup": 43
},
{
"id": "mp-1201229",
"created_at": "2022-09-04T14:46:38.472537Z",
"structure_string": "Si4 H8 C4 S4 O12 F12\n1.0\n7.018251 0.000000 0.000000\n0.000000 9.562462 0.000000\n0.000000 4.067565 10.651058\nSi H C S O F\n4 8 4 4 12 12\ndirect\n0.453418 0.006004 0.098626 Si\n0.953418 0.993996 0.401374 Si\n0.546582 0.993996 0.901374 Si\n0.046582 0.006004 0.598626 Si\n0.391415 0.863212 0.195306 H\n0.891415 0.136788 0.304694 H\n0.608585 0.136788 0.804694 H\n0.108585 0.863212 0.695306 H\n0.582197 0.096566 0.146195 H\n0.082197 0.903434 0.353805 H\n0.417803 0.903434 0.853805 H\n0.917803 0.096566 0.646195 H\n0.243965 0.394237 0.932072 C\n0.743965 0.605763 0.567928 C\n0.756035 0.605763 0.067928 C\n0.256035 0.394237 0.432072 C\n0.143590 0.207408 0.948751 S\n0.643590 0.792592 0.551249 S\n0.856410 0.792592 0.051249 S\n0.356410 0.207408 0.448751 S\n0.239838 0.108688 0.073023 O\n0.739838 0.891312 0.426977 O\n0.760162 0.891312 0.926977 O\n0.260162 0.108688 0.573023 O\n0.943137 0.214835 0.968115 O\n0.443137 0.785165 0.531885 O\n0.056863 0.785165 0.031885 O\n0.556863 0.214835 0.468115 O\n0.218608 0.172658 0.844101 O\n0.718608 0.827342 0.655899 O\n0.781392 0.827342 0.155899 O\n0.281392 0.172658 0.344101 O\n0.436119 0.389039 0.924512 F\n0.936119 0.610961 0.575488 F\n0.563881 0.610961 0.075488 F\n0.063881 0.389039 0.424512 F\n0.196531 0.430810 0.031746 F\n0.696531 0.569190 0.468254 F\n0.803469 0.569190 0.968254 F\n0.303469 0.430810 0.531746 F\n0.175127 0.497661 0.826229 F\n0.675127 0.502339 0.673771 F\n0.824873 0.502339 0.173771 F\n0.324873 0.497661 0.326229 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Si",
"density": 1.6648848488094983,
"density_atomic": 0.061554712654006395,
"volume": 714.811232201182,
"volume_molar": 9.783395129874005,
"formula_full": "Si4 H8 C4 S4 O12 F12",
"formula_reduced": "SiH2CS(OF)3",
"formula_anonymous": "ABCD2E3F3",
"energy": -247.07627754,
"energy_per_atom": -5.615369944090909,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -231.85627754,
"band_gap": 5.5535,
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"total_magnetization": 0.0028338,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.086000Z",
"spacegroup": 14
},
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
"density_atomic": 0.07621265438514395,
"volume": 2256.8430582510687,
"volume_molar": 7.901759633730706,
"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -852.8962813300001,
"energy_per_atom": -4.95869931005814,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -848.62428133,
"band_gap": 3.6784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
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{
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}