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{
"count": 146323,
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"results": [
{
"id": "mp-1027906",
"created_at": "2022-09-04T14:42:58.706283Z",
"structure_string": "Mg14 Zn1 Bi1\n1.0\n6.385645 -0.000000 -0.000000\n-3.192822 5.530130 0.000000\n0.000000 0.000000 10.401626\nMg Zn Bi\n14 1 1\ndirect\n0.165358 0.832678 0.125000 Mg\n0.166336 0.833167 0.625000 Mg\n0.667322 0.334642 0.125000 Mg\n0.666833 0.333664 0.625000 Mg\n0.667322 0.832678 0.125000 Mg\n0.666833 0.833167 0.625000 Mg\n0.334810 0.165190 0.365645 Mg\n0.334810 0.165190 0.884355 Mg\n0.334810 0.669621 0.365645 Mg\n0.334810 0.669621 0.884355 Mg\n0.830379 0.165190 0.365645 Mg\n0.830379 0.165190 0.884355 Mg\n0.833333 0.666667 0.374340 Mg\n0.833333 0.666667 0.875660 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
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"elements": [
"Mg",
"Zn",
"Bi"
],
"chemical_system": "Bi-Mg-Zn",
"density": 2.778703955535511,
"density_atomic": 0.043559073806108434,
"volume": 367.3172682968357,
"volume_molar": 13.825226832888939,
"formula_full": "Mg14 Zn1 Bi1",
"formula_reduced": "Mg14ZnBi",
"formula_anonymous": "ABC14",
"energy": -27.83627081,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.321000Z",
"spacegroup": 187
},
{
"id": "mp-6984",
"created_at": "2022-09-04T14:47:42.305584Z",
"structure_string": "K4 Si2 As4\n1.0\n-3.219322 3.537044 6.720856\n3.219322 -3.537044 6.720856\n3.219322 3.537044 -6.720856\nK Si As\n4 2 4\ndirect\n0.021772 0.856883 0.164889 K\n0.691994 0.356883 0.335111 K\n0.308006 0.643117 0.664889 K\n0.978228 0.143117 0.835111 K\n0.500000 0.250000 0.750000 Si\n0.500000 0.750000 0.250000 Si\n0.766068 0.600905 0.165163 As\n0.435743 0.100905 0.334837 As\n0.564257 0.899095 0.665163 As\n0.233932 0.399095 0.834837 As\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Si",
"As"
],
"chemical_system": "As-K-Si",
"density": 2.7787028832243807,
"density_atomic": 0.03266709672722274,
"volume": 306.11841889415956,
"volume_molar": 18.434882078092723,
"formula_full": "K4 Si2 As4",
"formula_reduced": "K2SiAs2",
"formula_anonymous": "AB2C2",
"energy": -38.46409195,
"energy_per_atom": -3.8464091949999997,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -38.46409195,
"band_gap": 1.0036,
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"total_magnetization": 0.0004939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.802000Z",
"spacegroup": 72
},
{
"id": "mp-18217",
"created_at": "2022-09-04T14:48:30.644017Z",
"structure_string": "K12 Al4 Se12\n1.0\n13.313128 0.000000 0.000000\n0.000000 8.196072 0.000000\n0.000000 6.482152 8.350091\nK Al Se\n12 4 12\ndirect\n0.311804 0.151070 0.074631 K\n0.688196 0.848930 0.925369 K\n0.811804 0.848930 0.425369 K\n0.897854 0.321697 0.398569 K\n0.619302 0.377395 0.470455 K\n0.119302 0.622605 0.029545 K\n0.380698 0.622605 0.529545 K\n0.880698 0.377395 0.970455 K\n0.602146 0.321697 0.898569 K\n0.102146 0.678303 0.601431 K\n0.397854 0.678303 0.101431 K\n0.188196 0.151070 0.574631 K\n0.062276 0.942878 0.158041 Al\n0.562276 0.057122 0.341959 Al\n0.437724 0.942878 0.658041 Al\n0.937724 0.057122 0.841959 Al\n0.398678 0.172450 0.368111 Se\n0.898678 0.827550 0.131889 Se\n0.601322 0.827550 0.631889 Se\n0.101322 0.172450 0.868111 Se\n0.685989 0.325337 0.198765 Se\n0.185989 0.674663 0.301235 Se\n0.314011 0.674663 0.801235 Se\n0.814011 0.325337 0.698765 Se\n0.546619 0.870649 0.237639 Se\n0.046619 0.129351 0.262361 Se\n0.453381 0.129351 0.762361 Se\n0.953381 0.870649 0.737639 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Al",
"Se"
],
"chemical_system": "Al-K-Se",
"density": 2.778659097628999,
"density_atomic": 0.030731301284205568,
"volume": 911.1231490347163,
"volume_molar": 19.59611376136257,
"formula_full": "K12 Al4 Se12",
"formula_reduced": "K3AlSe3",
"formula_anonymous": "AB3C3",
"energy": -109.20383621,
"energy_per_atom": -3.9001370075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -103.53983621,
"band_gap": 2.4697,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:55.798000Z",
"spacegroup": 14
},
{
"id": "mp-768094",
"created_at": "2022-09-04T14:48:12.992495Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n6.530567 0.000000 0.000000\n0.000000 10.363181 0.000000\n0.000000 5.281535 9.070580\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.260531 0.080266 0.577360 Na\n0.239469 0.080266 0.077360 Na\n0.486444 0.263506 0.741437 Na\n0.013556 0.263506 0.241437 Na\n0.986444 0.736494 0.758563 Na\n0.513556 0.736494 0.258563 Na\n0.760531 0.919734 0.922640 Na\n0.739469 0.919734 0.422640 Na\n0.753117 0.345494 0.935418 Fe\n0.746883 0.345494 0.435418 Fe\n0.253117 0.654506 0.564582 Fe\n0.246883 0.654506 0.064582 Fe\n0.251839 0.424230 0.933263 P\n0.248161 0.424230 0.433263 P\n0.751839 0.575770 0.566737 P\n0.748161 0.575770 0.066737 P\n0.756716 0.064645 0.602973 C\n0.743284 0.064645 0.102973 C\n0.256716 0.935355 0.897027 C\n0.243284 0.935355 0.397027 C\n0.262088 0.075716 0.813201 O\n0.237912 0.075716 0.313201 O\n0.733666 0.128670 0.958486 O\n0.766334 0.128670 0.458486 O\n0.739780 0.156999 0.653207 O\n0.760220 0.156999 0.153207 O\n0.061474 0.322469 0.961839 O\n0.438654 0.326194 0.946194 O\n0.061346 0.326194 0.446194 O\n0.438526 0.322469 0.461839 O\n0.742195 0.431944 0.719138 O\n0.757805 0.431944 0.219138 O\n0.248425 0.469091 0.554655 O\n0.251575 0.469091 0.054655 O\n0.748425 0.530909 0.945345 O\n0.751575 0.530909 0.445345 O\n0.242195 0.568056 0.780862 O\n0.257805 0.568056 0.280862 O\n0.561474 0.677531 0.538161 O\n0.938654 0.673806 0.553806 O\n0.938526 0.677531 0.038161 O\n0.561346 0.673806 0.053806 O\n0.239780 0.843001 0.846793 O\n0.260220 0.843001 0.346793 O\n0.233666 0.871330 0.541514 O\n0.266334 0.871330 0.041514 O\n0.762088 0.924284 0.686799 O\n0.737912 0.924284 0.186799 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.77864583793202,
"density_atomic": 0.07819197925042469,
"volume": 613.873704952152,
"volume_molar": 7.701737208509519,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.22133311,
"energy_per_atom": -7.275444439791666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.96133311,
"band_gap": 2.1577,
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"is_magnetic": true,
"total_magnetization": 20.0033189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.698000Z",
"spacegroup": 14
},
{
"id": "mp-1221605",
"created_at": "2022-09-04T14:47:38.783023Z",
"structure_string": "Na9 Mg15 Si24 H9 O72\n1.0\n-5.347689 0.000000 0.000000\n2.217262 9.811894 0.000000\n-0.981409 -4.786681 -27.409153\nNa Mg Si H O\n9 15 24 9 72\ndirect\n0.543308 0.276887 0.482214 Na\n0.454363 0.730608 0.516869 Na\n0.475946 0.881257 0.817685 Na\n0.524101 0.118826 0.182294 Na\n0.963488 0.812881 0.667573 Na\n0.037445 0.188476 0.331755 Na\n0.546367 0.454972 0.852404 Na\n0.453540 0.544955 0.147571 Na\n0.999997 0.499973 0.999963 Na\n0.521849 0.354698 0.725937 Mg\n0.477972 0.645314 0.274159 Mg\n0.491825 0.960133 0.940374 Mg\n0.508157 0.039858 0.059643 Mg\n0.021553 0.328289 0.666703 Mg\n0.977471 0.671389 0.333856 Mg\n0.035456 0.393364 0.785681 Mg\n0.964528 0.606710 0.214420 Mg\n0.522209 0.298821 0.607042 Mg\n0.475830 0.697879 0.393113 Mg\n0.999998 0.999989 0.999990 Mg\n0.036398 0.283327 0.548029 Mg\n0.981720 0.726645 0.455963 Mg\n0.995107 0.926933 0.877679 Mg\n0.004923 0.073076 0.122347 Mg\n0.708260 0.692751 0.947171 Si\n0.291711 0.307232 0.052841 Si\n0.309825 0.579326 0.612011 Si\n0.690803 0.421465 0.388055 Si\n0.767196 0.999531 0.443681 Si\n0.222648 0.989181 0.551804 Si\n0.780141 0.211583 0.887015 Si\n0.219846 0.788410 0.112999 Si\n0.734525 0.077556 0.721637 Si\n0.264911 0.922702 0.278780 Si\n0.276997 0.240038 0.940179 Si\n0.722988 0.759961 0.059835 Si\n0.196647 0.648718 0.890034 Si\n0.803333 0.351262 0.109964 Si\n0.812055 0.665855 0.780595 Si\n0.187949 0.334137 0.219409 Si\n0.737376 0.025796 0.609254 Si\n0.261494 0.973505 0.391205 Si\n0.814521 0.562451 0.555258 Si\n0.183524 0.436323 0.444605 Si\n0.221380 0.092804 0.779051 Si\n0.778449 0.907473 0.221165 Si\n0.306436 0.630884 0.724106 Si\n0.693576 0.369153 0.275995 Si\n0.743307 0.197439 0.995300 H\n0.256682 0.802544 0.004687 H\n0.752943 0.526096 0.665129 H\n0.247145 0.473659 0.334806 H\n0.265080 0.123679 0.665252 H\n0.734738 0.876382 0.333912 H\n0.634496 0.070339 0.516968 H\n0.625610 0.220000 0.813938 H\n0.374332 0.779952 0.186078 H\n0.603839 0.701158 0.741834 O\n0.396107 0.298816 0.258192 O\n0.966705 0.948645 0.586924 O\n0.036108 0.053991 0.415218 O\n0.460352 0.028050 0.748383 O\n0.539619 0.972286 0.252106 O\n0.809299 0.243643 0.724194 O\n0.190656 0.756556 0.275966 O\n0.539314 0.050442 0.417265 O\n0.464696 0.951825 0.581301 O\n0.609504 0.632787 0.595566 O\n0.391275 0.366194 0.404809 O\n0.297426 0.155913 0.551751 O\n0.703689 0.838080 0.446174 O\n0.790173 0.103370 0.498719 O\n0.199225 0.888967 0.500237 O\n0.312234 0.222873 0.666130 O\n0.687583 0.777730 0.334127 O\n0.714827 0.048237 0.885995 O\n0.285153 0.951734 0.113982 O\n0.263680 0.813891 0.889461 O\n0.736297 0.186073 0.110498 O\n0.200358 0.040600 0.830271 O\n0.799505 0.959553 0.169920 O\n0.284202 0.663015 0.668157 O\n0.715531 0.336675 0.331891 O\n0.726960 0.428654 0.666811 O\n0.273116 0.571016 0.333059 O\n0.100960 0.713108 0.754573 O\n0.899030 0.286896 0.245460 O\n0.706593 0.100705 0.997622 O\n0.293405 0.899263 0.002342 O\n0.810982 0.190182 0.607945 O\n0.190343 0.809569 0.391160 O\n0.892364 0.364607 0.418629 O\n0.106064 0.633798 0.581296 O\n0.237682 0.413030 0.609534 O\n0.763605 0.586958 0.390342 O\n0.563525 0.291216 0.916924 O\n0.436418 0.708785 0.083066 O\n0.208880 0.076269 0.940937 O\n0.791134 0.923707 0.059043 O\n0.794060 0.763795 0.831733 O\n0.205875 0.236203 0.168272 O\n0.962756 0.019881 0.743912 O\n0.037098 0.980360 0.256315 O\n0.198918 0.380337 0.494410 O\n0.793478 0.615027 0.505060 O\n0.746037 0.498912 0.778501 O\n0.253966 0.501081 0.221437 O\n0.192932 0.540798 0.840481 O\n0.807035 0.459266 0.159506 O\n0.749341 0.396633 0.555764 O\n0.250451 0.601496 0.444303 O\n0.059912 0.292610 0.911821 O\n0.940137 0.707388 0.088168 O\n0.916671 0.605352 0.920077 O\n0.083257 0.394625 0.079907 O\n0.787451 0.261024 0.832057 O\n0.212566 0.738961 0.167942 O\n0.297688 0.260423 0.780635 O\n0.702251 0.739789 0.219448 O\n0.782917 0.855274 0.943981 O\n0.217037 0.144684 0.055986 O\n0.708678 0.990720 0.665225 O\n0.286641 0.010102 0.335325 O\n0.416237 0.617335 0.927325 O\n0.583792 0.382628 0.072650 O\n0.718825 0.666131 0.004515 O\n0.281152 0.333871 0.995490 O\n0.235608 0.465921 0.724959 O\n0.764333 0.534057 0.275001 O\n",
"nsites": 129,
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"elements": [
"Na",
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-Si",
"density": 2.7786366546378276,
"density_atomic": 0.08969641901110252,
"volume": 1438.1845052703,
"volume_molar": 6.713914364022255,
"formula_full": "Na9 Mg15 Si24 H9 O72",
"formula_reduced": "Na3Mg5Si8(HO8)3",
"formula_anonymous": "A3B3C5D8E24",
"energy": -930.0418029,
"energy_per_atom": -7.209626379069768,
"energy_above_hull": null,
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"energy_uncorrected": -880.5778029,
"band_gap": 3.8525,
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"total_magnetization": 0.0053124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.589000Z",
"spacegroup": 1
},
{
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