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{
"count": 146323,
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"results": [
{
"id": "mp-619546",
"created_at": "2022-09-04T14:45:32.152637Z",
"structure_string": "Cs8 Hg4 Br16\n1.0\n8.186657 0.000000 0.000000\n0.000000 10.518945 0.000000\n0.000000 0.000000 14.441323\nCs Hg Br\n8 4 16\ndirect\n0.250000 0.982709 0.170782 Cs\n0.750000 0.378976 0.099658 Cs\n0.750000 0.517291 0.670782 Cs\n0.250000 0.121024 0.599658 Cs\n0.250000 0.621024 0.900342 Cs\n0.250000 0.482709 0.329218 Cs\n0.750000 0.878976 0.400342 Cs\n0.750000 0.017291 0.829218 Cs\n0.250000 0.722208 0.576715 Hg\n0.750000 0.277792 0.423285 Hg\n0.250000 0.222208 0.923285 Hg\n0.750000 0.777792 0.076715 Hg\n0.250000 0.972046 0.911360 Br\n0.250000 0.321677 0.094568 Br\n0.513838 0.321645 0.842425 Br\n0.750000 0.178323 0.594568 Br\n0.250000 0.472046 0.588640 Br\n0.986162 0.821645 0.657575 Br\n0.486162 0.178355 0.342425 Br\n0.013838 0.178355 0.342425 Br\n0.986162 0.321645 0.842425 Br\n0.013838 0.678355 0.157575 Br\n0.750000 0.678323 0.905432 Br\n0.250000 0.821677 0.405432 Br\n0.750000 0.027954 0.088640 Br\n0.513838 0.821645 0.657575 Br\n0.750000 0.527954 0.411360 Br\n0.486162 0.678355 0.157575 Br\n",
"nsites": 28,
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"elements": [
"Cs",
"Hg",
"Br"
],
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"density": 4.198123531702809,
"density_atomic": 0.022515016541764625,
"volume": 1243.6144538495412,
"volume_molar": 26.747218900901643,
"formula_full": "Cs8 Hg4 Br16",
"formula_reduced": "Cs2HgBr4",
"formula_anonymous": "AB2C4",
"energy": -78.40182288,
"energy_per_atom": -2.800065102857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:10.447000Z",
"spacegroup": 62
},
{
"id": "mp-722455",
"created_at": "2022-09-04T14:45:41.273755Z",
"structure_string": "Rb2 Li4 H12 N6\n1.0\n5.376185 0.000000 0.000000\n-0.021322 6.981730 0.000000\n-0.015993 -1.411026 6.865454\nRb Li H N\n2 4 12 6\ndirect\n0.247022 0.207435 0.773350 Rb\n0.748066 0.786404 0.213951 Rb\n0.503428 0.644677 0.646743 Li\n0.002616 0.640955 0.646907 Li\n0.500371 0.357607 0.361232 Li\n0.993773 0.357159 0.358600 Li\n0.251953 0.562010 0.253123 H\n0.749664 0.243631 0.577739 H\n0.749782 0.431438 0.747688 H\n0.249057 0.751831 0.420780 H\n0.243774 0.812957 0.953020 H\n0.745251 0.944451 0.811700 H\n0.751415 0.181523 0.048673 H\n0.260425 0.082816 0.187827 H\n0.256243 0.593105 0.985593 H\n0.760240 0.982691 0.594752 H\n0.736890 0.400606 0.017915 H\n0.246110 0.003982 0.387190 H\n0.248768 0.601487 0.402536 N\n0.748703 0.394104 0.597625 N\n0.255019 0.670871 0.875898 N\n0.756691 0.870023 0.669241 N\n0.740208 0.322765 0.127220 N\n0.241140 0.131655 0.335786 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N-Rb",
"density": 1.8998606022518014,
"density_atomic": 0.0931332429649218,
"volume": 257.69531088957666,
"volume_molar": 6.466155980704132,
"formula_full": "Rb2 Li4 H12 N6",
"formula_reduced": "RbLi2(H2N)3",
"formula_anonymous": "AB2C3D6",
"energy": -113.18836509,
"energy_per_atom": -4.7161818787500005,
"energy_above_hull": null,
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"energy_uncorrected": -111.02236509,
"band_gap": 1.9381,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.970000Z",
"spacegroup": 1
},
{
"id": "mp-1201964",
"created_at": "2022-09-04T14:45:38.137987Z",
"structure_string": "Na4 B4 H32 N8\n1.0\n6.756717 0.000000 0.000000\n0.000000 7.660302 0.000000\n0.000000 2.776462 8.701996\nNa B H N\n4 4 32 8\ndirect\n0.248062 0.402274 0.643283 Na\n0.748062 0.597726 0.856717 Na\n0.751938 0.597726 0.356717 Na\n0.251938 0.402274 0.143283 Na\n0.290133 0.677657 0.310510 B\n0.790133 0.322343 0.189490 B\n0.709867 0.322343 0.689490 B\n0.209867 0.677657 0.810510 B\n0.190326 0.536542 0.341727 H\n0.690326 0.463458 0.158273 H\n0.809674 0.463458 0.658273 H\n0.309674 0.536542 0.841727 H\n0.436326 0.650554 0.394285 H\n0.936326 0.349446 0.105715 H\n0.563674 0.349446 0.605715 H\n0.063674 0.650554 0.894285 H\n0.191549 0.800047 0.335426 H\n0.691549 0.199953 0.164574 H\n0.808451 0.199953 0.664574 H\n0.308451 0.800047 0.835426 H\n0.339793 0.722692 0.174077 H\n0.839793 0.277308 0.325923 H\n0.660207 0.277308 0.825923 H\n0.160207 0.722692 0.674077 H\n0.318779 0.042165 0.102002 H\n0.818779 0.957835 0.397998 H\n0.681221 0.957835 0.897998 H\n0.181221 0.042165 0.602002 H\n0.454797 0.191322 0.973057 H\n0.954797 0.808678 0.526943 H\n0.545203 0.808678 0.026943 H\n0.045203 0.191322 0.473057 H\n0.190345 0.024433 0.882902 H\n0.690345 0.975567 0.617098 H\n0.809655 0.975567 0.117098 H\n0.309655 0.024433 0.382902 H\n0.046361 0.180497 0.919221 H\n0.546361 0.819503 0.580779 H\n0.953639 0.819503 0.080779 H\n0.453639 0.180497 0.419221 H\n0.187984 0.154735 0.892708 N\n0.687984 0.845265 0.607292 N\n0.812016 0.845265 0.107292 N\n0.312016 0.154735 0.392708 N\n0.314450 0.165573 0.016862 N\n0.814450 0.834427 0.483138 N\n0.685550 0.834427 0.983138 N\n0.185550 0.165573 0.516862 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Na",
"density": 1.030497930437686,
"density_atomic": 0.10657141624581826,
"volume": 450.4021968637718,
"volume_molar": 5.6508029752643,
"formula_full": "Na4 B4 H32 N8",
"formula_reduced": "NaB(H4N)2",
"formula_anonymous": "ABC2D8",
"energy": -219.96728925,
"energy_per_atom": -4.582651859375,
"energy_above_hull": null,
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"energy_uncorrected": -217.07928925,
"band_gap": 5.144,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.386000Z",
"spacegroup": 14
},
{
"id": "mp-1228384",
"created_at": "2022-09-04T14:45:41.275511Z",
"structure_string": "Ba2 Pr1 Nb1 O6\n1.0\n0.000000 4.378114 4.378114\n4.378114 0.000000 4.378114\n4.378114 4.378114 0.000000\nBa Pr Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Nb\n0.768725 0.231275 0.231275 O\n0.231275 0.768725 0.768725 O\n0.231275 0.231275 0.768725 O\n0.768725 0.768725 0.231275 O\n0.231275 0.768725 0.231275 O\n0.768725 0.231275 0.768725 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Pr",
"density": 5.980378260141183,
"density_atomic": 0.059581139775354536,
"volume": 167.8383467940379,
"volume_molar": 10.10746149319391,
"formula_full": "Ba2 Pr1 Nb1 O6",
"formula_reduced": "Ba2PrNbO6",
"formula_anonymous": "ABC2D6",
"energy": -81.7707647,
"energy_per_atom": -8.17707647,
"energy_above_hull": null,
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"energy_uncorrected": -77.6487647,
"band_gap": 2.8578,
"is_gap_direct": true,
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"total_magnetization": 7.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.999000Z",
"spacegroup": 225
},
{
"id": "mp-561523",
"created_at": "2022-09-04T14:45:52.669925Z",
"structure_string": "Nb8 Tl8 Cl32 O8\n1.0\n8.085407 0.000000 0.000000\n0.000000 13.058873 0.000000\n0.000000 0.000000 15.330447\nNb Tl Cl O\n8 8 32 8\ndirect\n0.691016 0.753804 0.591742 Nb\n0.808984 0.753804 0.091742 Nb\n0.691016 0.253804 0.908258 Nb\n0.308984 0.246196 0.408258 Nb\n0.308984 0.746196 0.091742 Nb\n0.808984 0.253804 0.408258 Nb\n0.191016 0.246196 0.908258 Nb\n0.191016 0.746196 0.591742 Nb\n0.010885 0.395433 0.155087 Tl\n0.489115 0.895433 0.844913 Tl\n0.510885 0.604567 0.344913 Tl\n0.010885 0.895433 0.344913 Tl\n0.510885 0.104567 0.155087 Tl\n0.489115 0.395433 0.655087 Tl\n0.989115 0.104567 0.655087 Tl\n0.989115 0.604567 0.844913 Tl\n0.149400 0.186760 0.055603 Cl\n0.144763 0.075905 0.853294 Cl\n0.855237 0.424095 0.353294 Cl\n0.149400 0.686760 0.444397 Cl\n0.850600 0.313240 0.555603 Cl\n0.649400 0.313240 0.055603 Cl\n0.671380 0.579612 0.538510 Cl\n0.154568 0.312748 0.761346 Cl\n0.828620 0.079612 0.461490 Cl\n0.154568 0.812748 0.738654 Cl\n0.671380 0.079612 0.961490 Cl\n0.345432 0.312748 0.261346 Cl\n0.350600 0.186760 0.555603 Cl\n0.144763 0.575905 0.646706 Cl\n0.845432 0.187252 0.261346 Cl\n0.355237 0.575905 0.146706 Cl\n0.355237 0.075905 0.353294 Cl\n0.654568 0.687252 0.738654 Cl\n0.654568 0.187252 0.761346 Cl\n0.171380 0.920388 0.538510 Cl\n0.850600 0.813240 0.944397 Cl\n0.328620 0.420388 0.461490 Cl\n0.171380 0.420388 0.961490 Cl\n0.845432 0.687252 0.238654 Cl\n0.855237 0.924095 0.146706 Cl\n0.644763 0.424095 0.853294 Cl\n0.328620 0.920388 0.038510 Cl\n0.350600 0.686760 0.944397 Cl\n0.644763 0.924095 0.646706 Cl\n0.828620 0.579612 0.038510 Cl\n0.345432 0.812748 0.238654 Cl\n0.649400 0.813240 0.444397 Cl\n0.588478 0.257225 0.408059 O\n0.911522 0.757224 0.591941 O\n0.411522 0.242775 0.908059 O\n0.088478 0.242775 0.408059 O\n0.588478 0.757224 0.091941 O\n0.411522 0.742776 0.591941 O\n0.911522 0.257225 0.908059 O\n0.088478 0.742776 0.091941 O\n",
"nsites": 56,
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"elements": [
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"Tl",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-Tl",
"density": 3.7349479001793355,
"density_atomic": 0.034595978976238624,
"volume": 1618.6852246170629,
"volume_molar": 17.40705405138602,
"formula_full": "Nb8 Tl8 Cl32 O8",
"formula_reduced": "NbTlCl4O",
"formula_anonymous": "ABCD4",
"energy": -306.85634496,
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"total_magnetization": 7.26e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.139000Z",
"spacegroup": 61
},
{
"id": "mp-684052",
"created_at": "2022-09-04T14:45:39.251510Z",
"structure_string": "Li2 Sn12 P14 O48\n1.0\n27.595197 0.000000 0.000000\n0.000000 6.270589 0.000000\n0.000000 2.840371 6.781474\nLi Sn P O\n2 12 14 48\ndirect\n0.750000 0.905037 0.487719 Li\n0.250000 0.094963 0.512281 Li\n0.454675 0.828558 0.692244 Sn\n0.819283 0.159215 0.720841 Sn\n0.319283 0.840785 0.279159 Sn\n0.045325 0.828558 0.692244 Sn\n0.680717 0.159215 0.720841 Sn\n0.098659 0.223209 0.907738 Sn\n0.598659 0.776791 0.092262 Sn\n0.954675 0.171442 0.307756 Sn\n0.901341 0.776791 0.092262 Sn\n0.401341 0.223209 0.907738 Sn\n0.180717 0.840785 0.279159 Sn\n0.545325 0.171442 0.307756 Sn\n0.394697 0.328831 0.383394 P\n0.027552 0.706473 0.196124 P\n0.328959 0.766093 0.818353 P\n0.105303 0.328831 0.383394 P\n0.171041 0.766093 0.818353 P\n0.605303 0.671169 0.616606 P\n0.750000 0.520968 0.916284 P\n0.250000 0.479032 0.083716 P\n0.828959 0.233907 0.181647 P\n0.894697 0.671169 0.616606 P\n0.527552 0.293527 0.803876 P\n0.671041 0.233907 0.181647 P\n0.972448 0.293527 0.803876 P\n0.472448 0.706473 0.196124 P\n0.165433 0.895774 0.958026 O\n0.472091 0.826133 0.339629 O\n0.091114 0.169781 0.598387 O\n0.022868 0.373101 0.847353 O\n0.358130 0.510997 0.386313 O\n0.555077 0.541480 0.713668 O\n0.334567 0.895774 0.958026 O\n0.477132 0.373101 0.847353 O\n0.376875 0.659762 0.783557 O\n0.302605 0.905183 0.630239 O\n0.619396 0.811385 0.737616 O\n0.750000 0.775525 0.787929 O\n0.623125 0.340238 0.216443 O\n0.802605 0.094817 0.369761 O\n0.946034 0.146035 0.999372 O\n0.591114 0.830219 0.401613 O\n0.796078 0.468121 0.059729 O\n0.977132 0.626899 0.152647 O\n0.197395 0.905183 0.630239 O\n0.665433 0.104226 0.041974 O\n0.203922 0.531879 0.940271 O\n0.750000 0.359436 0.803769 O\n0.553966 0.146035 0.999372 O\n0.527909 0.173867 0.660371 O\n0.834567 0.104226 0.041974 O\n0.880604 0.811385 0.737616 O\n0.055077 0.458520 0.286332 O\n0.703922 0.468121 0.059729 O\n0.522868 0.626899 0.152647 O\n0.027909 0.826133 0.339629 O\n0.446034 0.853965 0.000628 O\n0.380604 0.188615 0.262384 O\n0.250000 0.640564 0.196231 O\n0.444923 0.458520 0.286332 O\n0.697395 0.094817 0.369761 O\n0.408886 0.169781 0.598387 O\n0.944923 0.541480 0.713668 O\n0.876875 0.340238 0.216443 O\n0.972091 0.173867 0.660371 O\n0.119396 0.188615 0.262384 O\n0.641870 0.489003 0.613687 O\n0.858130 0.489003 0.613687 O\n0.296078 0.531879 0.940271 O\n0.250000 0.224475 0.212071 O\n0.908886 0.830219 0.401613 O\n0.053966 0.853965 0.000628 O\n0.141870 0.510997 0.386313 O\n0.123125 0.659762 0.783557 O\n",
"nsites": 76,
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"elements": [
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"P",
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],
"chemical_system": "Li-O-P-Sn",
"density": 3.735838156795053,
"density_atomic": 0.06476608659521306,
"volume": 1173.4536390163375,
"volume_molar": 9.298293407224492,
"formula_full": "Li2 Sn12 P14 O48",
"formula_reduced": "LiSn6P7O24",
"formula_anonymous": "AB6C7D24",
"energy": -544.21040871,
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"updated_at": "2021-11-28T01:37:16.458000Z",
"spacegroup": 11
},
{
"id": "mp-559083",
"created_at": "2022-09-04T14:45:41.287884Z",
"structure_string": "Ca8 Mg4 Si8 O28\n1.0\n7.814110 0.000000 0.000000\n0.000000 9.223470 0.000000\n0.000000 5.240482 8.488008\nCa Mg Si O\n8 4 8 28\ndirect\n0.556165 0.080847 0.198834 Ca\n0.718005 0.569205 0.973831 Ca\n0.781995 0.569205 0.473831 Ca\n0.056165 0.919153 0.301166 Ca\n0.443835 0.919153 0.801166 Ca\n0.943835 0.080847 0.698834 Ca\n0.218005 0.430795 0.526169 Ca\n0.281995 0.430795 0.026169 Ca\n0.896563 0.283939 0.887335 Mg\n0.603437 0.283939 0.387335 Mg\n0.103437 0.716061 0.112665 Mg\n0.396563 0.716061 0.612665 Mg\n0.271270 0.113281 0.416996 Si\n0.960047 0.339724 0.288486 Si\n0.728730 0.886719 0.583004 Si\n0.460047 0.660276 0.211514 Si\n0.771270 0.886719 0.083004 Si\n0.039953 0.660276 0.711514 Si\n0.228730 0.113281 0.916996 Si\n0.539953 0.339724 0.788486 Si\n0.727467 0.322441 0.725465 O\n0.562442 0.504001 0.359661 O\n0.071488 0.159948 0.340624 O\n0.428512 0.159948 0.840624 O\n0.571488 0.840052 0.159376 O\n0.048469 0.642548 0.555655 O\n0.062442 0.495999 0.140339 O\n0.093970 0.248075 0.781656 O\n0.451531 0.642548 0.055655 O\n0.312509 0.930834 0.432546 O\n0.593970 0.751925 0.718344 O\n0.548469 0.357452 0.944345 O\n0.906030 0.751925 0.218344 O\n0.772533 0.322441 0.225465 O\n0.937558 0.504001 0.859661 O\n0.277973 0.126150 0.573231 O\n0.951531 0.357452 0.444345 O\n0.777973 0.873850 0.926769 O\n0.272533 0.677559 0.274535 O\n0.928512 0.840052 0.659376 O\n0.222027 0.126150 0.073231 O\n0.687491 0.069166 0.567454 O\n0.227467 0.677559 0.774535 O\n0.437558 0.495999 0.640339 O\n0.812509 0.069166 0.067454 O\n0.187491 0.930834 0.932546 O\n0.722027 0.873850 0.426769 O\n0.406030 0.248075 0.281656 O\n",
"nsites": 48,
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"elements": [
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"O"
],
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"density": 2.960053683570292,
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"volume": 611.757975950183,
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