HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10263",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10261",
"results": [
{
"id": "mp-1219896",
"created_at": "2022-09-04T14:46:22.638649Z",
"structure_string": "Pr3 Mg1 Ni14\n1.0\n12.148223 -2.492763 0.000000\n12.148223 2.492763 0.000000\n11.636719 0.000000 4.287185\nPr Mg Ni\n3 1 14\ndirect\n0.051679 0.051679 0.051679 Pr\n0.943783 0.943783 0.943783 Pr\n0.150395 0.150395 0.150395 Pr\n0.853168 0.853168 0.853168 Mg\n0.611513 0.108952 0.611513 Ni\n0.108952 0.611513 0.611513 Ni\n0.611513 0.611513 0.108952 Ni\n0.389213 0.889109 0.389213 Ni\n0.889109 0.389213 0.389213 Ni\n0.389213 0.389213 0.889109 Ni\n0.388895 0.388894 0.388895 Ni\n0.612013 0.612013 0.612013 Ni\n0.277967 0.277967 0.277967 Ni\n0.722077 0.722077 0.722077 Ni\n0.500835 0.500835 0.500835 Ni\n0.000573 0.499551 0.499551 Ni\n0.499551 0.499551 0.000573 Ni\n0.499551 0.000573 0.499551 Ni\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Pr",
"density": 8.113798926194036,
"density_atomic": 0.06932287082818298,
"volume": 259.6545668833173,
"volume_molar": 8.687090837489839,
"formula_full": "Pr3 Mg1 Ni14",
"formula_reduced": "Pr3MgNi14",
"formula_anonymous": "AB3C14",
"energy": -101.88784984,
"energy_per_atom": -5.6604361022222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.88784984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5635958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.283000Z",
"spacegroup": 160
},
{
"id": "mp-1207430",
"created_at": "2022-09-04T14:46:22.870188Z",
"structure_string": "Zr18 W8 O6\n1.0\n4.388077 -7.600372 0.000000\n4.388077 7.600372 0.000000\n0.000000 0.000000 8.601277\nZr W O\n18 8 6\ndirect\n0.453290 0.906579 0.250000 Zr\n0.546710 0.093421 0.750000 Zr\n0.093421 0.546710 0.250000 Zr\n0.906579 0.453290 0.750000 Zr\n0.453290 0.546710 0.250000 Zr\n0.546710 0.453290 0.750000 Zr\n0.205712 0.411425 0.563439 Zr\n0.794288 0.588575 0.436561 Zr\n0.588575 0.794288 0.563439 Zr\n0.794288 0.588575 0.063439 Zr\n0.411425 0.205712 0.436561 Zr\n0.205712 0.411425 0.936561 Zr\n0.205712 0.794288 0.563439 Zr\n0.411425 0.205712 0.063439 Zr\n0.794288 0.205712 0.436561 Zr\n0.588575 0.794288 0.936561 Zr\n0.794288 0.205712 0.063439 Zr\n0.205712 0.794288 0.936561 Zr\n0.109308 0.218616 0.250000 W\n0.890692 0.781384 0.750000 W\n0.781384 0.890692 0.250000 W\n0.218616 0.109308 0.750000 W\n0.109308 0.890692 0.250000 W\n0.890692 0.109308 0.750000 W\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Zr",
"W",
"O"
],
"chemical_system": "O-W-Zr",
"density": 9.287156065397717,
"density_atomic": 0.05577607628468774,
"volume": 573.7226806107369,
"volume_molar": 10.79699606200744,
"formula_full": "Zr18 W8 O6",
"formula_reduced": "Zr9W4O3",
"formula_anonymous": "A3B4C9",
"energy": -307.19407801,
"energy_per_atom": -9.5998149378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.56807801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.981000Z",
"spacegroup": 194
},
{
"id": "mp-504722",
"created_at": "2022-09-04T14:46:22.880587Z",
"structure_string": "Ni4 N8 O24\n1.0\n7.527401 0.000000 0.000000\n0.000000 7.527401 0.000000\n0.000000 0.000000 7.527401\nNi N O\n4 8 24\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.324319 0.324319 0.324319 N\n0.175681 0.675681 0.824319 N\n0.824319 0.175681 0.675681 N\n0.675681 0.824319 0.175681 N\n0.675681 0.675681 0.675681 N\n0.824319 0.324319 0.175681 N\n0.175681 0.824319 0.324319 N\n0.324319 0.175681 0.824319 N\n0.206838 0.321152 0.444116 O\n0.444116 0.206838 0.321152 O\n0.321152 0.444116 0.206838 O\n0.178848 0.555884 0.706838 O\n0.944116 0.293162 0.678848 O\n0.678848 0.944116 0.293162 O\n0.055884 0.793162 0.821152 O\n0.555884 0.706838 0.178848 O\n0.821152 0.055884 0.793162 O\n0.706838 0.178848 0.555884 O\n0.793162 0.821152 0.055884 O\n0.293162 0.678848 0.944116 O\n0.793162 0.678848 0.555884 O\n0.555884 0.793162 0.678848 O\n0.678848 0.555884 0.793162 O\n0.821152 0.444116 0.293162 O\n0.055884 0.706838 0.321152 O\n0.321152 0.055884 0.706838 O\n0.944116 0.206838 0.178848 O\n0.444116 0.293162 0.821152 O\n0.178848 0.944116 0.206838 O\n0.293162 0.821152 0.444116 O\n0.206838 0.178848 0.944116 O\n0.706838 0.321152 0.055884 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ni",
"N",
"O"
],
"chemical_system": "N-Ni-O",
"density": 2.8452477302286123,
"density_atomic": 0.08440483856323082,
"volume": 426.5158326560989,
"volume_molar": 7.134828835065646,
"formula_full": "Ni4 N8 O24",
"formula_reduced": "Ni(NO3)2",
"formula_anonymous": "AB2C6",
"energy": -241.3888698,
"energy_per_atom": -6.705246383333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.7368698,
"band_gap": 3.1637,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0014475,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.545000Z",
"spacegroup": 205
},
{
"id": "mp-1218198",
"created_at": "2022-09-04T14:46:23.060193Z",
"structure_string": "Sr1 Nb4 O14\n1.0\n6.578906 -3.768207 0.000000\n6.578906 3.768207 0.000000\n4.420586 0.000000 6.159530\nSr Nb O\n1 4 14\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.927358 0.313812 0.313812 O\n0.310289 0.940435 0.940435 O\n0.313812 0.313812 0.927358 O\n0.940435 0.940435 0.310289 O\n0.940435 0.310289 0.940435 O\n0.313812 0.927358 0.313812 O\n0.072642 0.686188 0.686188 O\n0.689711 0.059565 0.059565 O\n0.686188 0.686188 0.072642 O\n0.059565 0.059565 0.689711 O\n0.059565 0.689711 0.059565 O\n0.686188 0.072642 0.686188 O\n0.354063 0.354063 0.354063 O\n0.645937 0.645937 0.645937 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 3.7149634662345186,
"density_atomic": 0.06221392442398452,
"volume": 305.39786994493437,
"volume_molar": 9.679731371645097,
"formula_full": "Sr1 Nb4 O14",
"formula_reduced": "SrNb4O14",
"formula_anonymous": "AB4C14",
"energy": -155.23614497,
"energy_per_atom": -8.170323419473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.61814497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9991485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.336000Z",
"spacegroup": 166
},
{
"id": "mp-758593",
"created_at": "2022-09-04T14:46:23.071830Z",
"structure_string": "Li7 Ni13 O24\n1.0\n4.323161 6.258331 0.000000\n-4.323161 6.258331 0.000000\n0.000000 6.159316 7.488799\nLi Ni O\n7 13 24\ndirect\n0.324706 0.675294 0.000000 Li\n0.251105 0.251105 0.252826 Li\n0.164448 0.835552 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.835552 0.164448 0.500000 Li\n0.748895 0.748895 0.747174 Li\n0.675294 0.324706 0.000000 Li\n0.293500 0.966019 0.124392 Ni\n0.209313 0.540934 0.373073 Ni\n0.124051 0.124051 0.630623 Ni\n0.875949 0.875949 0.369377 Ni\n0.375347 0.375347 0.870548 Ni\n0.790687 0.459066 0.626927 Ni\n0.033981 0.706500 0.875608 Ni\n0.966019 0.293500 0.124392 Ni\n0.500000 0.500000 0.500000 Ni\n0.706500 0.033981 0.875608 Ni\n0.624653 0.624653 0.129452 Ni\n0.540934 0.209313 0.373073 Ni\n0.459066 0.790687 0.626927 Ni\n0.323984 0.323984 0.533701 O\n0.213719 0.885371 0.803830 O\n0.347438 0.037017 0.453167 O\n0.197173 0.197173 0.942172 O\n0.288213 0.604052 0.693944 O\n0.962983 0.652562 0.546833 O\n0.114629 0.786281 0.196170 O\n0.885371 0.213719 0.803830 O\n0.037017 0.347438 0.453167 O\n0.928411 0.928411 0.700749 O\n0.156536 0.470461 0.038942 O\n0.071589 0.071589 0.299251 O\n0.676016 0.676016 0.466299 O\n0.604052 0.288213 0.693944 O\n0.802827 0.802827 0.057828 O\n0.711787 0.395948 0.306056 O\n0.843464 0.529539 0.961058 O\n0.652562 0.962983 0.546833 O\n0.786281 0.114629 0.196170 O\n0.470461 0.156536 0.038942 O\n0.549566 0.549566 0.818029 O\n0.395948 0.711787 0.306056 O\n0.529539 0.843464 0.961058 O\n0.450434 0.450434 0.181971 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.899233069994429,
"density_atomic": 0.10858018268894977,
"volume": 405.23048414872386,
"volume_molar": 5.546261399514918,
"formula_full": "Li7 Ni13 O24",
"formula_reduced": "Li7Ni13O24",
"formula_anonymous": "A7B13C24",
"energy": -262.33348257,
"energy_per_atom": -5.962124603863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.81248257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9852813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.073000Z",
"spacegroup": 12
},
{
"id": "mp-1194539",
"created_at": "2022-09-04T14:46:23.103055Z",
"structure_string": "Al4 Ag4 Bi4 S6 Cl16\n1.0\n3.505380 -6.071497 0.000000\n3.505380 6.071497 0.000000\n0.000000 0.000000 22.794325\nAl Ag Bi S Cl\n4 4 4 6 16\ndirect\n0.666667 0.333333 0.919682 Al\n0.666667 0.333333 0.580318 Al\n0.333333 0.666667 0.419682 Al\n0.333333 0.666667 0.080318 Al\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.000000 0.000000 0.250000 Ag\n0.333333 0.666667 0.827163 Bi\n0.333333 0.666667 0.672837 Bi\n0.666667 0.333333 0.327163 Bi\n0.666667 0.333333 0.172837 Bi\n0.620168 0.668011 0.750000 S\n0.331989 0.952157 0.750000 S\n0.047843 0.379832 0.750000 S\n0.668011 0.620168 0.250000 S\n0.952157 0.331989 0.250000 S\n0.379832 0.047843 0.250000 S\n0.666667 0.333333 0.012824 Cl\n0.666667 0.333333 0.487176 Cl\n0.333333 0.666667 0.512824 Cl\n0.333333 0.666667 0.987176 Cl\n0.751448 0.096721 0.883892 Cl\n0.903279 0.654727 0.883892 Cl\n0.345273 0.248552 0.883892 Cl\n0.751448 0.096721 0.616108 Cl\n0.903279 0.654727 0.616108 Cl\n0.345273 0.248552 0.616108 Cl\n0.096721 0.751448 0.383892 Cl\n0.654727 0.903279 0.383892 Cl\n0.248552 0.345273 0.383892 Cl\n0.096721 0.751448 0.116108 Cl\n0.654727 0.903279 0.116108 Cl\n0.248552 0.345273 0.116108 Cl\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Al",
"Ag",
"Bi",
"S",
"Cl"
],
"chemical_system": "Ag-Al-Bi-Cl-S",
"density": 3.653851771334378,
"density_atomic": 0.0350421945167889,
"volume": 970.2588684538698,
"volume_molar": 17.185398469022143,
"formula_full": "Al4 Ag4 Bi4 S6 Cl16",
"formula_reduced": "Al2Ag2Bi2S3Cl8",
"formula_anonymous": "A2B2C2D3E8",
"energy": -142.13328453999998,
"energy_per_atom": -4.180390721764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.29128454,
"band_gap": 1.9032,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.31e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.085000Z",
"spacegroup": 190
},
{
"id": "mp-1076492",
"created_at": "2022-09-04T14:46:24.257066Z",
"structure_string": "La24 Sm8 Co28 Ag4 O80\n1.0\n0.004316 -0.007451 10.823992\n11.466474 0.006706 0.005732\n-5.726020 15.939615 -5.425231\nLa Sm Co Ag O\n24 8 28 4 80\ndirect\n0.308285 0.063411 0.612151 La\n0.308105 0.563275 0.613894 La\n0.806167 0.067638 0.610594 La\n0.809387 0.566284 0.614734 La\n0.196926 0.432890 0.388216 La\n0.191648 0.435677 0.886220 La\n0.193609 0.933649 0.385599 La\n0.697920 0.434102 0.389413 La\n0.697182 0.934222 0.387502 La\n0.694354 0.934875 0.889972 La\n0.057783 0.295765 0.112185 La\n0.057605 0.296829 0.611899 La\n0.059031 0.800777 0.614610 La\n0.557176 0.295189 0.111900 La\n0.557464 0.296520 0.612970 La\n0.557692 0.796370 0.112974 La\n0.557520 0.794862 0.611984 La\n0.445679 0.204518 0.386367 La\n0.444394 0.200745 0.887496 La\n0.445975 0.704442 0.385566 La\n0.442222 0.700523 0.887555 La\n0.943431 0.201486 0.385049 La\n0.944043 0.205363 0.889438 La\n0.944162 0.700595 0.386172 La\n0.300116 0.066749 0.108568 Sm\n0.300120 0.565652 0.107385 Sm\n0.805184 0.066716 0.111077 Sm\n0.805465 0.564111 0.109211 Sm\n0.193079 0.936990 0.891327 Sm\n0.695109 0.433615 0.891595 Sm\n0.057030 0.791446 0.109101 Sm\n0.944952 0.707717 0.890485 Sm\n0.006538 0.000284 0.002275 Co\n0.007571 0.000359 0.502408 Co\n0.003494 0.501247 0.998795 Co\n0.004029 0.498567 0.495452 Co\n0.508599 0.001864 0.006525 Co\n0.503728 0.998705 0.497108 Co\n0.509132 0.501465 0.005029 Co\n0.505200 0.500283 0.498619 Co\n0.256269 0.251480 0.001647 Co\n0.253970 0.246325 0.495061 Co\n0.259023 0.755386 0.006735 Co\n0.253413 0.746798 0.495543 Co\n0.757134 0.252347 0.003445 Co\n0.754687 0.250524 0.499986 Co\n0.757293 0.748453 0.998813 Co\n0.755762 0.750119 0.500259 Co\n0.107218 0.092955 0.246216 Co\n0.103753 0.099053 0.752426 Co\n0.106126 0.595035 0.246630 Co\n0.599627 0.095118 0.247827 Co\n0.613379 0.099190 0.751319 Co\n0.606255 0.594080 0.247606 Co\n0.620579 0.596178 0.752713 Co\n0.357650 0.405466 0.247368 Co\n0.358179 0.906276 0.246913 Co\n0.856596 0.402977 0.247235 Co\n0.857711 0.407732 0.752912 Co\n0.866130 0.905877 0.752240 Co\n0.119188 0.619602 0.751984 Ag\n0.371283 0.382144 0.751044 Ag\n0.365220 0.881859 0.751127 Ag\n0.868829 0.884284 0.247141 Ag\n0.120406 0.116713 0.481099 O\n0.120983 0.116357 0.983745 O\n0.116817 0.612835 0.472612 O\n0.116960 0.626200 0.986024 O\n0.620357 0.118464 0.484062 O\n0.622311 0.123617 0.988238 O\n0.621590 0.620050 0.484829 O\n0.623798 0.615559 0.983179 O\n0.137704 0.384534 0.018754 O\n0.133827 0.375899 0.508951 O\n0.138832 0.885946 0.022336 O\n0.139793 0.880937 0.519842 O\n0.643651 0.385626 0.022995 O\n0.634631 0.380868 0.514634 O\n0.645854 0.885080 0.024376 O\n0.634631 0.879493 0.513781 O\n0.369687 0.111653 0.478077 O\n0.367457 0.111799 0.985996 O\n0.370717 0.611834 0.476794 O\n0.372212 0.615556 0.991780 O\n0.871275 0.116436 0.486383 O\n0.870927 0.114725 0.987642 O\n0.869175 0.616184 0.480962 O\n0.865477 0.608195 0.973198 O\n0.389933 0.390084 0.024192 O\n0.384426 0.383461 0.510630 O\n0.391494 0.895248 0.030511 O\n0.385302 0.883286 0.511007 O\n0.884123 0.389911 0.017296 O\n0.884233 0.385203 0.513793 O\n0.890715 0.885761 0.018468 O\n0.886866 0.884573 0.518631 O\n0.097777 0.110751 0.138610 O\n0.087663 0.105728 0.640362 O\n0.094855 0.609602 0.138106 O\n0.085279 0.603965 0.623259 O\n0.602572 0.111146 0.142347 O\n0.589588 0.107870 0.638487 O\n0.603895 0.608996 0.141245 O\n0.590276 0.606815 0.638541 O\n0.449892 0.391865 0.357341 O\n0.467655 0.395728 0.878244 O\n0.445983 0.891603 0.358006 O\n0.462739 0.895792 0.879053 O\n0.942795 0.390884 0.358026 O\n0.950003 0.389403 0.862151 O\n0.955969 0.894553 0.375074 O\n0.957343 0.890980 0.863014 O\n0.338102 0.276921 0.139855 O\n0.334027 0.271041 0.622469 O\n0.335428 0.774468 0.140378 O\n0.336441 0.767935 0.623514 O\n0.841745 0.277923 0.139136 O\n0.832159 0.284336 0.640032 O\n0.849500 0.762496 0.123684 O\n0.837089 0.780592 0.640256 O\n0.200500 0.214583 0.357497 O\n0.200832 0.220627 0.863119 O\n0.196293 0.719079 0.356394 O\n0.212673 0.736075 0.879740 O\n0.695033 0.216774 0.358916 O\n0.704024 0.222267 0.863362 O\n0.693193 0.717551 0.358904 O\n0.710009 0.724829 0.862623 O\n0.408803 0.074013 0.243943 O\n0.428070 0.088196 0.750683 O\n0.415417 0.568805 0.242281 O\n0.433068 0.590617 0.751469 O\n0.921067 0.090432 0.245277 O\n0.913753 0.075755 0.750647 O\n0.917335 0.566089 0.243300 O\n0.885962 0.580169 0.755604 O\n0.170640 0.431171 0.249160 O\n0.135719 0.409585 0.749377 O\n0.166887 0.925020 0.243435 O\n0.141067 0.932329 0.756597 O\n0.670403 0.430415 0.250391 O\n0.668294 0.425688 0.755651 O\n0.638937 0.928788 0.250646 O\n0.676705 0.932627 0.751365 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Ag",
"O"
],
"chemical_system": "Ag-Co-La-O-Sm",
"density": 6.629651946885747,
"density_atomic": 0.07279103447097618,
"volume": 1978.2656071115025,
"volume_molar": 8.27319024075856,
"formula_full": "La24 Sm8 Co28 Ag4 O80",
"formula_reduced": "La6Sm2Co7AgO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1135.3028894400002,
"energy_per_atom": -7.8840478433333345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1034.47888944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.010907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.944000Z",
"spacegroup": 1
},
{
"id": "mp-1198862",
"created_at": "2022-09-04T14:46:23.546026Z",
"structure_string": "Zn2 H20 C4 S6 N12 O8\n1.0\n6.612487 0.000000 0.000000\n-1.315977 7.187070 0.000000\n-0.770572 -0.488736 12.448316\nZn H C S N O\n2 20 4 6 12 8\ndirect\n0.157698 0.291227 0.725617 Zn\n0.842302 0.708773 0.274383 Zn\n0.404980 0.098042 0.852072 H\n0.595020 0.901958 0.147928 H\n0.504549 0.326075 0.853360 H\n0.495451 0.673925 0.146640 H\n0.384172 0.242805 0.024566 H\n0.615828 0.757195 0.975434 H\n0.131711 0.302367 0.127246 H\n0.868289 0.697633 0.872754 H\n0.871547 0.260306 0.076277 H\n0.128453 0.739694 0.923723 H\n0.404571 0.085425 0.625383 H\n0.595429 0.914575 0.374617 H\n0.517485 0.309976 0.633857 H\n0.482515 0.690024 0.366143 H\n0.412171 0.220671 0.447665 H\n0.587829 0.779329 0.552335 H\n0.188078 0.291621 0.321447 H\n0.811922 0.708379 0.678553 H\n0.934910 0.301835 0.348576 H\n0.065090 0.698165 0.651424 H\n0.085012 0.249546 0.964845 C\n0.914988 0.750454 0.035155 C\n0.118739 0.254463 0.478083 C\n0.881261 0.745537 0.521917 C\n0.912041 0.215353 0.855464 S\n0.087959 0.784647 0.144536 S\n0.933833 0.249061 0.568108 S\n0.066167 0.750939 0.431892 S\n0.444999 0.710475 0.765983 S\n0.555001 0.289525 0.234017 S\n0.370804 0.230235 0.857213 N\n0.629196 0.769765 0.142787 N\n0.290034 0.257866 0.956782 N\n0.709966 0.742134 0.043218 N\n0.381402 0.219890 0.614693 N\n0.618598 0.780110 0.385307 N\n0.317763 0.245691 0.507473 N\n0.682237 0.754309 0.492527 N\n0.024160 0.268613 0.063708 N\n0.975840 0.731387 0.936292 N\n0.072475 0.265972 0.373524 N\n0.927525 0.734028 0.626476 N\n0.245575 0.576838 0.736549 O\n0.754425 0.423162 0.263451 O\n0.477468 0.847726 0.680259 O\n0.522532 0.152274 0.319741 O\n0.426126 0.804791 0.871672 O\n0.573874 0.195209 0.128328 O\n0.617885 0.603482 0.774373 O\n0.382115 0.396518 0.225627 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.9296793098872127,
"density_atomic": 0.0878974008968412,
"volume": 591.5988353401783,
"volume_molar": 6.8513297305204155,
"formula_full": "Zn2 H20 C4 S6 N12 O8",
"formula_reduced": "ZnH10C2S3(N3O2)2",
"formula_anonymous": "AB2C3D4E6F10",
"energy": -305.59454709,
"energy_per_atom": -5.876818213269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.76654709,
"band_gap": 3.8465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2578324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.338000Z",
"spacegroup": 2
},
{
"id": "mp-22463",
"created_at": "2022-09-04T14:46:23.562970Z",
"structure_string": "Ti1 In1 Ni2\n1.0\n0.000000 3.063165 3.063165\n3.063165 0.000000 3.063165\n3.063165 3.063165 0.000000\nTi In Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"In",
"Ni"
],
"chemical_system": "In-Ni-Ti",
"density": 8.090536306612785,
"density_atomic": 0.0695855112569707,
"volume": 57.483230743660044,
"volume_molar": 8.654302671947008,
"formula_full": "Ti1 In1 Ni2",
"formula_reduced": "TiInNi2",
"formula_anonymous": "ABC2",
"energy": -23.55888795,
"energy_per_atom": -5.8897219875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.55888795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.816000Z",
"spacegroup": 225
},
{
"id": "mp-1096641",
"created_at": "2022-09-04T14:46:23.573325Z",
"structure_string": "Be2 Tc1 Pt1\n1.0\n-4.340096 4.748506 6.729195\n4.340096 -4.748506 6.729195\n4.340096 4.748506 -6.729195\nBe Tc Pt\n2 1 1\ndirect\n0.000000 0.261323 0.261323 Be\n0.000000 0.738677 0.738677 Be\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Tc",
"Pt"
],
"chemical_system": "Be-Pt-Tc",
"density": 0.9312823081856054,
"density_atomic": 0.007210752005535318,
"volume": 554.7271625663188,
"volume_molar": 83.51612640924438,
"formula_full": "Be2 Tc1 Pt1",
"formula_reduced": "Be2TcPt",
"formula_anonymous": "ABC2",
"energy": -12.73026638,
"energy_per_atom": -3.182566595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.73026638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.834792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.684000Z",
"spacegroup": 71
},
{
"id": "mp-1220212",
"created_at": "2022-09-04T14:46:23.575829Z",
"structure_string": "Pr3 Ni36 Ge16\n1.0\n8.326933 0.000000 0.000000\n0.000000 8.326933 0.000000\n0.000000 0.000000 11.112224\nPr Ni Ge\n3 36 16\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.315428 0.819229 0.131328 Ni\n0.817344 0.317613 0.631044 Ni\n0.684572 0.180771 0.131328 Ni\n0.182656 0.682387 0.631044 Ni\n0.180771 0.315428 0.131328 Ni\n0.682387 0.817344 0.631044 Ni\n0.819229 0.684572 0.131328 Ni\n0.317613 0.182656 0.631044 Ni\n0.180771 0.684572 0.868672 Ni\n0.682387 0.182656 0.368956 Ni\n0.819229 0.315428 0.868672 Ni\n0.317613 0.817344 0.368956 Ni\n0.315428 0.180771 0.868672 Ni\n0.817344 0.682387 0.368956 Ni\n0.684572 0.819229 0.868672 Ni\n0.182656 0.317613 0.368956 Ni\n0.000000 0.500000 0.250170 Ni\n0.500000 0.000000 0.749830 Ni\n0.500000 0.000000 0.250170 Ni\n0.000000 0.500000 0.749830 Ni\n0.112037 0.614987 0.070310 Ni\n0.613061 0.115301 0.570973 Ni\n0.887963 0.385013 0.070310 Ni\n0.386939 0.884699 0.570973 Ni\n0.385013 0.112037 0.070310 Ni\n0.884699 0.613061 0.570973 Ni\n0.614987 0.887963 0.070310 Ni\n0.115301 0.386939 0.570973 Ni\n0.385013 0.887963 0.929690 Ni\n0.884699 0.386939 0.429027 Ni\n0.614987 0.112037 0.929690 Ni\n0.115301 0.613061 0.429027 Ni\n0.112037 0.385013 0.929690 Ni\n0.613061 0.884699 0.429027 Ni\n0.887963 0.614987 0.929690 Ni\n0.386939 0.115301 0.429027 Ni\n0.555047 0.715559 0.245145 Ge\n0.056011 0.217724 0.749170 Ge\n0.444953 0.284441 0.245145 Ge\n0.943989 0.782276 0.749170 Ge\n0.943989 0.217724 0.250830 Ge\n0.444953 0.715559 0.754855 Ge\n0.555047 0.284441 0.754855 Ge\n0.056011 0.782276 0.250830 Ge\n0.715559 0.444953 0.245145 Ge\n0.217724 0.943989 0.749170 Ge\n0.782276 0.056011 0.749170 Ge\n0.284441 0.555047 0.245145 Ge\n0.715559 0.555047 0.754855 Ge\n0.217724 0.056011 0.250830 Ge\n0.782276 0.943989 0.250830 Ge\n0.284441 0.444953 0.754855 Ge\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Pr",
"density": 7.969592385355383,
"density_atomic": 0.07138246838476876,
"volume": 770.4973117984196,
"volume_molar": 8.436442303366713,
"formula_full": "Pr3 Ni36 Ge16",
"formula_reduced": "Pr3(Ni9Ge4)4",
"formula_anonymous": "A3B16C36",
"energy": -302.9006575,
"energy_per_atom": -5.507284681818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.9006575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0372011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.849000Z",
"spacegroup": 89
},
{
"id": "mp-1187434",
"created_at": "2022-09-04T14:46:23.605116Z",
"structure_string": "Ti2 Fe1 Tc1\n1.0\n0.000000 3.036516 3.036516\n3.036516 0.000000 3.036516\n3.036516 3.036516 0.000000\nTi Fe Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Tc"
],
"chemical_system": "Fe-Tc-Ti",
"density": 7.401170694449369,
"density_atomic": 0.07143372114827577,
"volume": 55.995962910810086,
"volume_molar": 8.430389266015942,
"formula_full": "Ti2 Fe1 Tc1",
"formula_reduced": "Ti2FeTc",
"formula_anonymous": "ABC2",
"energy": -36.42048166,
"energy_per_atom": -9.105120415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.42048166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3094082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.795000Z",
"spacegroup": 225
}
]
}