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{
"count": 146323,
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"results": [
{
"id": "mp-16519",
"created_at": "2022-09-04T14:40:40.007042Z",
"structure_string": "U1 Al1 Ni4\n1.0\n0.000000 3.441949 3.441949\n3.441949 0.000000 3.441949\n3.441949 3.441949 0.000000\nU Al Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.250000 0.250000 Al\n0.623753 0.623753 0.623753 Ni\n0.128741 0.623753 0.623753 Ni\n0.623753 0.128741 0.623753 Ni\n0.623753 0.623753 0.128741 Ni\n",
"nsites": 6,
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"elements": [
"U",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-U",
"density": 10.176260118139233,
"density_atomic": 0.07357122065178301,
"volume": 81.5536285363316,
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"formula_full": "U1 Al1 Ni4",
"formula_reduced": "UAlNi4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:02.256000Z",
"spacegroup": 216
},
{
"id": "mp-675555",
"created_at": "2022-09-04T14:40:40.010199Z",
"structure_string": "Na3 Nd5 Cl18\n1.0\n3.802068 -6.585375 0.000000\n3.802068 6.585375 0.000000\n0.000000 0.000000 12.828648\nNa Nd Cl\n3 5 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.356171 Na\n0.666667 0.333333 0.643829 Na\n0.000000 0.000000 0.834607 Nd\n0.000000 0.000000 0.165393 Nd\n0.333333 0.666667 0.000000 Nd\n0.333333 0.666667 0.333532 Nd\n0.333333 0.666667 0.666468 Nd\n0.971854 0.245426 0.000000 Cl\n0.979173 0.254265 0.325535 Cl\n0.979173 0.254265 0.674465 Cl\n0.754574 0.726428 0.000000 Cl\n0.745735 0.724908 0.325535 Cl\n0.745735 0.724908 0.674465 Cl\n0.058219 0.637139 0.835921 Cl\n0.058219 0.637139 0.164079 Cl\n0.049245 0.615337 0.500000 Cl\n0.273572 0.028146 0.000000 Cl\n0.275092 0.020827 0.325535 Cl\n0.275092 0.020827 0.674465 Cl\n0.578920 0.941781 0.835921 Cl\n0.578920 0.941781 0.164079 Cl\n0.566092 0.950755 0.500000 Cl\n0.362861 0.421080 0.835921 Cl\n0.362861 0.421080 0.164079 Cl\n0.384663 0.433908 0.500000 Cl\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Na",
"Nd",
"Cl"
],
"chemical_system": "Cl-Na-Nd",
"density": 3.692048403974379,
"density_atomic": 0.04047269021487201,
"volume": 642.4084947643559,
"volume_molar": 14.879516849579513,
"formula_full": "Na3 Nd5 Cl18",
"formula_reduced": "Na3Nd5Cl18",
"formula_anonymous": "A3B5C18",
"energy": -128.30684279,
"energy_per_atom": -4.934878568846154,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 4.3701,
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"is_magnetic": false,
"total_magnetization": 6.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.840000Z",
"spacegroup": 174
},
{
"id": "mp-1006226",
"created_at": "2022-09-04T14:40:39.664286Z",
"structure_string": "Zn8 Bi8\n1.0\n6.586263 0.000000 0.000000\n0.000000 8.135980 0.000000\n0.000000 0.000000 8.468178\nZn Bi\n8 8\ndirect\n0.459278 0.104811 0.875151 Zn\n0.959278 0.395189 0.124849 Zn\n0.540722 0.604811 0.624849 Zn\n0.040722 0.895189 0.375151 Zn\n0.540722 0.895189 0.124849 Zn\n0.040722 0.604811 0.875151 Zn\n0.459278 0.395189 0.375151 Zn\n0.959278 0.104811 0.624849 Zn\n0.145635 0.086516 0.112711 Bi\n0.645635 0.413484 0.887289 Bi\n0.854365 0.586516 0.387289 Bi\n0.354365 0.913484 0.612711 Bi\n0.854365 0.913484 0.887289 Bi\n0.354365 0.586516 0.112711 Bi\n0.145635 0.413484 0.612711 Bi\n0.645635 0.086516 0.387289 Bi\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"Bi"
],
"chemical_system": "Bi-Zn",
"density": 8.03281000717056,
"density_atomic": 0.03525989894524715,
"volume": 453.7732800892419,
"volume_molar": 17.079291036402,
"formula_full": "Zn8 Bi8",
"formula_reduced": "ZnBi",
"formula_anonymous": "AB",
"energy": -39.49173302,
"energy_per_atom": -2.46823331375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -39.49173302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.224000Z",
"spacegroup": 61
},
{
"id": "mp-27638",
"created_at": "2022-09-04T14:40:39.686984Z",
"structure_string": "Ni1 I2\n1.0\n6.970382 -1.974989 0.000000\n6.970382 1.974989 0.000000\n6.410789 0.000000 3.374699\nNi I\n1 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.260435 0.260435 0.260435 I\n0.739565 0.739565 0.739565 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ni",
"I"
],
"chemical_system": "I-Ni",
"density": 5.584908625525181,
"density_atomic": 0.03228753988172407,
"volume": 92.91510009711547,
"volume_molar": 18.65159371714397,
"formula_full": "Ni1 I2",
"formula_reduced": "NiI2",
"formula_anonymous": "AB2",
"energy": -9.96662637,
"energy_per_atom": -3.32220879,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -9.20862637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0022808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.440000Z",
"spacegroup": 166
},
{
"id": "mp-1229104",
"created_at": "2022-09-04T14:40:39.743324Z",
"structure_string": "Al2 H30 O12 F12\n1.0\n8.183620 0.000000 0.000000\n2.087640 7.924005 0.000000\n2.153228 1.724931 7.719703\nAl H O F\n2 30 12 12\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.813313 0.710194 0.050537 H\n0.711924 0.051846 0.811277 H\n0.047849 0.812102 0.703321 H\n0.211474 0.312680 0.549751 H\n0.313107 0.545652 0.202885 H\n0.546118 0.204545 0.311237 H\n0.186687 0.289806 0.949463 H\n0.288076 0.948154 0.188723 H\n0.952151 0.187898 0.296679 H\n0.788526 0.687320 0.450249 H\n0.686893 0.454348 0.797115 H\n0.453882 0.795455 0.688763 H\n0.626970 0.638650 0.130869 H\n0.640588 0.132985 0.625762 H\n0.122156 0.631972 0.636798 H\n0.139537 0.126272 0.631919 H\n0.132296 0.621193 0.135671 H\n0.623133 0.137119 0.131219 H\n0.373030 0.361350 0.869131 H\n0.359412 0.867015 0.374238 H\n0.877844 0.368028 0.363202 H\n0.860463 0.873728 0.368081 H\n0.867704 0.378807 0.864329 H\n0.376867 0.862881 0.868781 H\n0.745475 0.591785 0.930989 H\n0.590859 0.931856 0.745516 H\n0.091796 0.245524 0.431549 H\n0.254525 0.408215 0.069011 H\n0.409141 0.068144 0.254484 H\n0.908204 0.754476 0.568451 H\n0.711866 0.681539 0.023702 O\n0.682191 0.025475 0.710564 O\n0.016458 0.716539 0.673133 O\n0.181922 0.211217 0.523925 O\n0.216859 0.515006 0.172519 O\n0.516339 0.173041 0.215452 O\n0.288134 0.318461 0.976298 O\n0.317809 0.974525 0.289436 O\n0.983542 0.283461 0.326867 O\n0.818078 0.788783 0.476075 O\n0.783141 0.484994 0.827481 O\n0.483661 0.826959 0.784548 O\n0.472656 0.575394 0.274813 F\n0.577071 0.276521 0.470986 F\n0.276026 0.465974 0.573590 F\n0.078255 0.971695 0.776147 F\n0.966526 0.775861 0.074635 F\n0.777251 0.076427 0.965111 F\n0.527344 0.424606 0.725187 F\n0.422929 0.723479 0.529014 F\n0.723974 0.534026 0.426410 F\n0.921745 0.028305 0.223853 F\n0.033474 0.224139 0.925365 F\n0.222749 0.923574 0.034889 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Al",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-O",
"density": 1.672397631143926,
"density_atomic": 0.11186577583779851,
"volume": 500.59993398872996,
"volume_molar": 5.383362976655073,
"formula_full": "Al2 H30 O12 F12",
"formula_reduced": "AlH15(OF)6",
"formula_anonymous": "AB6C6D15",
"energy": -291.87842028,
"energy_per_atom": -5.212114647857143,
"energy_above_hull": null,
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"energy_uncorrected": -278.09042028,
"band_gap": 6.1309000000000005,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.898000Z",
"spacegroup": 2
},
{
"id": "mp-1245030",
"created_at": "2022-09-04T14:40:39.758034Z",
"structure_string": "Ga50 N50\n1.0\n11.169262 0.264574 0.050273\n0.267654 11.441346 -0.415172\n0.044391 -0.416249 10.969701\nGa N\n50 50\ndirect\n0.225843 0.481849 0.240719 Ga\n0.242158 0.579344 0.614951 Ga\n0.812582 0.855973 0.043413 Ga\n0.083624 0.479100 0.811977 Ga\n0.204329 0.210669 0.258325 Ga\n0.385447 0.085333 0.704541 Ga\n0.558026 0.882383 0.741092 Ga\n0.897754 0.331091 0.452413 Ga\n0.445138 0.265862 0.487263 Ga\n0.663341 0.006502 0.184897 Ga\n0.125921 0.777578 0.332613 Ga\n0.246684 0.015878 0.319987 Ga\n0.470272 0.334435 0.255556 Ga\n0.679589 0.491846 0.372265 Ga\n0.963377 0.357887 0.680538 Ga\n0.590221 0.096369 0.942697 Ga\n0.142507 0.174808 0.596634 Ga\n0.314425 0.253014 0.004242 Ga\n0.036893 0.713251 0.652517 Ga\n0.325777 0.514281 0.974995 Ga\n0.698438 0.192230 0.405143 Ga\n0.352530 0.340911 0.717164 Ga\n0.943689 0.610128 0.288035 Ga\n0.020873 0.220602 0.888077 Ga\n0.437460 0.532715 0.487712 Ga\n0.140043 0.706314 0.905027 Ga\n0.754407 0.572845 0.120880 Ga\n0.377883 0.815779 0.177310 Ga\n0.591849 0.814301 0.951219 Ga\n0.919019 0.104271 0.190251 Ga\n0.818477 0.321698 0.934975 Ga\n0.851198 0.115443 0.656582 Ga\n0.093531 0.888880 0.533915 Ga\n0.601971 0.673396 0.554747 Ga\n0.926796 0.870410 0.266598 Ga\n0.087866 0.427984 0.029593 Ga\n0.725135 0.442942 0.647060 Ga\n0.843564 0.687118 0.519166 Ga\n0.814316 0.615722 0.824694 Ga\n0.699794 0.735599 0.318719 Ga\n0.044215 0.525180 0.488244 Ga\n0.935818 0.364326 0.232030 Ga\n0.111883 0.883479 0.065790 Ga\n0.493446 0.975602 0.467950 Ga\n0.570515 0.362448 0.870263 Ga\n0.344178 0.799731 0.576946 Ga\n0.346354 0.791595 0.865611 Ga\n0.491455 0.647911 0.258584 Ga\n0.630078 0.169595 0.677217 Ga\n0.668644 0.287011 0.141574 Ga\n0.429322 0.613428 0.808206 N\n0.175322 0.957625 0.849500 N\n0.429632 0.961804 0.298882 N\n0.940133 0.987963 0.538960 N\n0.525593 0.836834 0.569496 N\n0.746095 0.616123 0.650441 N\n0.996485 0.190722 0.703477 N\n0.210318 0.870789 0.213980 N\n0.184794 0.296573 0.438465 N\n0.438981 0.126602 0.043115 N\n0.743966 0.152415 0.228569 N\n0.761610 0.442215 0.820043 N\n0.237214 0.637384 0.350715 N\n0.054683 0.481758 0.201195 N\n0.202729 0.209435 0.859615 N\n0.857154 0.156204 0.477932 N\n0.969997 0.029730 0.338723 N\n0.330987 0.988351 0.563128 N\n0.502986 0.492833 0.322646 N\n0.744332 0.709162 0.970931 N\n0.950061 0.692734 0.099029 N\n0.029929 0.645707 0.043924 N\n0.104187 0.966285 0.775991 N\n0.431831 0.812835 0.013476 N\n0.521989 0.521303 0.003851 N\n0.393557 0.357236 0.894138 N\n0.001583 0.640348 0.806155 N\n0.670607 0.962070 0.010531 N\n0.570796 0.562527 0.092253 N\n0.041055 0.223701 0.168739 N\n0.216961 0.027034 0.509803 N\n0.222451 0.451557 0.708223 N\n0.170943 0.401900 0.423179 N\n0.332498 0.675473 0.403391 N\n0.572117 0.126445 0.501057 N\n0.755528 0.868263 0.236023 N\n0.408182 0.077391 0.140708 N\n0.092016 0.245991 0.054706 N\n0.858421 0.877385 0.795047 N\n0.805525 0.398826 0.110869 N\n0.715644 0.360571 0.483146 N\n0.503883 0.559265 0.754529 N\n0.485991 0.031763 0.214663 N\n0.242611 0.171264 0.752954 N\n0.923899 0.055097 0.447554 N\n0.949707 0.947358 0.100912 N\n0.537205 0.056864 0.772200 N\n0.781629 0.908128 0.736551 N\n0.306413 0.325541 0.184785 N\n0.661389 0.247943 0.963056 N\n",
"nsites": 100,
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"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.96881568418266,
"density_atomic": 0.07147501417295034,
"volume": 1399.090313686778,
"volume_molar": 8.425518804974331,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -563.24045425,
"energy_per_atom": -5.6324045425,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:07.909000Z",
"spacegroup": 1
},
{
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"energy_per_atom": -6.164277149183673,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.87116062,
"band_gap": 0.1072,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0028593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.572000Z",
"spacegroup": 2
}
]
}