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"results": [
{
"id": "mp-778475",
"created_at": "2022-09-04T14:45:25.213624Z",
"structure_string": "Na16 Co8 O20\n1.0\n5.748184 0.000000 0.000000\n0.000000 9.095491 0.000000\n0.000000 5.701457 11.329731\nNa Co O\n16 8 20\ndirect\n0.928901 0.199095 0.962114 Na\n0.586263 0.705299 0.959543 Na\n0.119761 0.609165 0.869212 Na\n0.372186 0.125075 0.859883 Na\n0.619761 0.390835 0.630788 Na\n0.872186 0.874925 0.640117 Na\n0.428901 0.800905 0.537886 Na\n0.913737 0.705299 0.459543 Na\n0.086263 0.294701 0.540457 Na\n0.571099 0.199095 0.462114 Na\n0.127814 0.125075 0.359883 Na\n0.380239 0.609165 0.369212 Na\n0.627814 0.874925 0.140117 Na\n0.880239 0.390835 0.130788 Na\n0.413737 0.294701 0.040457 Na\n0.071099 0.800905 0.037886 Na\n0.612635 0.536081 0.806382 Co\n0.112635 0.463919 0.693618 Co\n0.839874 0.047288 0.798684 Co\n0.339874 0.952712 0.701316 Co\n0.660126 0.047288 0.298684 Co\n0.160126 0.952712 0.201316 Co\n0.887365 0.536081 0.306382 Co\n0.387365 0.463919 0.193618 Co\n0.768479 0.451791 0.942904 O\n0.344542 0.413191 0.819619 O\n0.738900 0.961682 0.948089 O\n0.086063 0.893717 0.806317 O\n0.510508 0.754800 0.757193 O\n0.844542 0.586809 0.680381 O\n0.010508 0.245200 0.742807 O\n0.586063 0.106283 0.693683 O\n0.268479 0.548209 0.557096 O\n0.238900 0.038318 0.551911 O\n0.761100 0.961682 0.448089 O\n0.731521 0.451791 0.442904 O\n0.413937 0.893717 0.306317 O\n0.989492 0.754800 0.257193 O\n0.155458 0.413191 0.319619 O\n0.489492 0.245200 0.242807 O\n0.913937 0.106283 0.193683 O\n0.261100 0.038318 0.051911 O\n0.655458 0.586809 0.180381 O\n0.231521 0.548209 0.057096 O\n",
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],
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"density": 3.249860574684392,
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"volume": 592.3472936409172,
"volume_molar": 8.107269957069674,
"formula_full": "Na16 Co8 O20",
"formula_reduced": "Na4Co2O5",
"formula_anonymous": "A2B4C5",
"energy": -243.80442107,
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"energy_uncorrected": -216.96042107,
"band_gap": 0.7017,
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"total_magnetization": 32.0003735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.053000Z",
"spacegroup": 14
},
{
"id": "mp-1213673",
"created_at": "2022-09-04T14:45:25.215694Z",
"structure_string": "Cs1 Li1 H4 W2 S1 O3\n1.0\n-0.929352 0.000000 -9.968863\n0.000000 -5.353185 0.000000\n-3.618040 2.676593 2.683020\nCs Li H W S O\n1 1 4 2 1 3\ndirect\n0.051413 0.001658 0.003317 Cs\n0.724428 0.534568 0.069135 Li\n0.279386 0.534061 0.682614 H\n0.279386 0.148553 0.682614 H\n0.514455 0.353170 0.706339 H\n0.304816 0.596402 0.192805 H\n0.384508 0.839062 0.678125 W\n0.445851 0.506103 0.012207 W\n0.784255 0.237059 0.474117 S\n0.847402 0.432523 0.865045 O\n0.679050 0.398916 0.324941 O\n0.679050 0.926025 0.324941 O\n",
"nsites": 12,
"nelements": 6,
"elements": [
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"Li",
"H",
"W",
"S",
"O"
],
"chemical_system": "Cs-H-Li-O-S-W",
"density": 4.759156849636017,
"density_atomic": 0.05813240402903133,
"volume": 206.42531820991263,
"volume_molar": 10.359352689065707,
"formula_full": "Cs1 Li1 H4 W2 S1 O3",
"formula_reduced": "CsLiH4W2SO3",
"formula_anonymous": "ABCD2E3F4",
"energy": -64.61532183,
"energy_per_atom": -5.3846101525,
"energy_above_hull": null,
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"energy_uncorrected": -52.96232183000001,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.9826464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.847000Z",
"spacegroup": 8
},
{
"id": "mp-1233288",
"created_at": "2022-09-04T14:45:25.256866Z",
"structure_string": "Mg1 Mn6 Nb4 O18\n1.0\n5.388050 -0.083426 0.040384\n-2.776152 4.799170 -0.528618\n0.138867 -1.576847 15.126152\nMg Mn Nb O\n1 6 4 18\ndirect\n0.187549 0.234671 0.540259 Mg\n0.573269 0.139761 0.695606 Mn\n0.684919 0.334974 0.976626 Mn\n0.734163 0.517631 0.434452 Mn\n0.456116 0.892162 0.483998 Mn\n0.363225 0.687562 0.001644 Mn\n0.719308 0.383947 0.181410 Mn\n0.989251 0.931326 0.867506 Nb\n0.062153 0.058910 0.142339 Nb\n0.887480 0.800756 0.666831 Nb\n0.030007 0.120943 0.338297 Nb\n0.404336 0.335072 0.094560 O\n0.687409 0.659938 0.925610 O\n0.983133 0.340011 0.247856 O\n0.351069 0.189750 0.252738 O\n0.023747 0.705287 0.083472 O\n0.619437 0.480620 0.573382 O\n0.701578 0.928634 0.759971 O\n0.023270 0.274677 0.931695 O\n0.074596 0.910885 0.425160 O\n0.239462 0.919799 0.595797 O\n0.254557 0.101768 0.760866 O\n0.819011 0.080744 0.602491 O\n0.814807 0.779167 0.242671 O\n0.306654 0.945330 0.924185 O\n0.727990 0.066171 0.092824 O\n0.726247 0.144814 0.401890 O\n0.324245 0.470743 0.432562 O\n0.864345 0.555612 0.746806 O\n",
"nsites": 29,
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"elements": [
"Mg",
"Mn",
"Nb",
"O"
],
"chemical_system": "Mg-Mn-Nb-O",
"density": 4.390955291501224,
"density_atomic": 0.07565952299084865,
"volume": 383.29609880712144,
"volume_molar": 7.959527792328804,
"formula_full": "Mg1 Mn6 Nb4 O18",
"formula_reduced": "MgMn6Nb4O18",
"formula_anonymous": "AB4C6D18",
"energy": -258.660946,
"energy_per_atom": -8.919342965517242,
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"updated_at": "2021-11-28T01:37:00.178000Z",
"spacegroup": 1
},
{
"id": "mp-707772",
"created_at": "2022-09-04T14:45:25.221523Z",
"structure_string": "Te2 P4 H32 N4 O26\n1.0\n7.571700 0.000000 0.000000\n-3.618638 7.864556 0.000000\n-0.135359 -3.245177 11.454138\nTe P H N O\n2 4 32 4 26\ndirect\n0.818793 0.215918 0.833194 Te\n0.181207 0.784082 0.166806 Te\n0.959334 0.702348 0.593399 P\n0.040666 0.297652 0.406601 P\n0.279816 0.583915 0.610765 P\n0.720184 0.416085 0.389235 P\n0.943360 0.988620 0.742166 H\n0.056640 0.011380 0.257834 H\n0.080639 0.656581 0.953277 H\n0.919361 0.343419 0.046723 H\n0.555111 0.911733 0.745012 H\n0.444889 0.088267 0.254988 H\n0.123196 0.452737 0.792303 H\n0.876804 0.547263 0.207697 H\n0.823676 0.206854 0.617341 H\n0.176324 0.793146 0.382659 H\n0.659858 0.427883 0.858396 H\n0.340142 0.572117 0.141604 H\n0.515427 0.556647 0.782530 H\n0.484573 0.443353 0.217470 H\n0.743319 0.655204 0.780243 H\n0.256681 0.344796 0.219757 H\n0.310365 0.256331 0.622434 H\n0.689635 0.743669 0.377566 H\n0.596816 0.812042 0.499347 H\n0.403184 0.187958 0.500653 H\n0.477715 0.172345 0.626915 H\n0.522285 0.827655 0.373085 H\n0.241336 0.034806 0.562745 H\n0.758664 0.965194 0.437255 H\n0.256982 0.018146 0.967462 H\n0.743018 0.981854 0.032538 H\n0.721599 0.776512 0.969931 H\n0.278401 0.223488 0.030069 H\n0.418834 0.196746 0.927129 H\n0.581166 0.803254 0.072871 H\n0.173743 0.121685 0.888425 H\n0.826257 0.878315 0.111575 H\n0.644444 0.837506 0.420947 N\n0.355556 0.162494 0.579053 N\n0.720251 0.862675 0.047363 N\n0.279749 0.137325 0.952637 N\n0.005730 0.121522 0.776428 O\n0.994270 0.878478 0.223572 O\n0.895553 0.226133 0.992865 O\n0.104447 0.773867 0.007135 O\n0.610615 0.986711 0.827308 O\n0.389385 0.013289 0.172692 O\n0.969599 0.547768 0.148489 O\n0.030401 0.452232 0.851511 O\n0.724626 0.194364 0.672943 O\n0.275374 0.805636 0.327057 O\n0.644760 0.322958 0.889239 O\n0.355240 0.677042 0.110761 O\n0.925179 0.403451 0.371669 O\n0.074821 0.596549 0.628331 O\n0.758311 0.536029 0.523049 O\n0.241689 0.463971 0.476951 O\n0.901311 0.784154 0.704400 O\n0.098689 0.215846 0.295600 O\n0.064487 0.814606 0.515567 O\n0.935513 0.185394 0.484433 O\n0.554016 0.241261 0.383544 O\n0.445984 0.758739 0.616456 O\n0.706472 0.521254 0.307455 O\n0.293528 0.478746 0.692545 O\n0.644198 0.590761 0.827014 O\n0.355802 0.409239 0.172986 O\n",
"nsites": 68,
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"elements": [
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"P",
"H",
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],
"chemical_system": "H-N-O-P-Te",
"density": 2.150586769888427,
"density_atomic": 0.09969626629586971,
"volume": 682.0716815832967,
"volume_molar": 6.040487757212518,
"formula_full": "Te2 P4 H32 N4 O26",
"formula_reduced": "TeP2H16N2O13",
"formula_anonymous": "AB2C2D13E16",
"energy": -394.82016109,
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"energy_uncorrected": -375.51416109,
"band_gap": 3.7525,
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"updated_at": "2021-11-28T01:37:00.077000Z",
"spacegroup": 2
},
{
"id": "mp-1199394",
"created_at": "2022-09-04T14:45:25.226501Z",
"structure_string": "Si22 H132 C44\n1.0\n9.838894 0.000000 -0.414360\n4.919447 -9.110155 -0.207180\n-0.011554 0.000000 -26.283517\nSi H C\n22 132 44\ndirect\n0.608515 0.393859 0.260323 Si\n0.002374 0.606141 0.760323 Si\n0.748887 0.156032 0.297990 Si\n0.904920 0.843968 0.797990 Si\n0.647270 0.165070 0.383547 Si\n0.812340 0.834930 0.883547 Si\n0.421823 0.397743 0.387371 Si\n0.819566 0.602257 0.887371 Si\n0.364521 0.463021 0.301300 Si\n0.827541 0.536979 0.801300 Si\n0.622869 0.431997 0.169363 Si\n0.054866 0.568003 0.669363 Si\n0.457251 0.382915 0.119349 Si\n0.840166 0.617085 0.619349 Si\n0.563457 0.682741 0.153839 Si\n0.246198 0.317259 0.653839 Si\n0.876681 0.289535 0.132245 Si\n0.166216 0.710465 0.632245 Si\n0.817035 0.153439 0.448011 Si\n0.970474 0.846561 0.948011 Si\n0.590337 0.967201 0.399846 Si\n0.557538 0.032799 0.899846 Si\n0.624089 0.621290 0.286668 H\n0.245379 0.378710 0.786668 H\n0.711308 0.477187 0.331631 H\n0.188494 0.522814 0.831631 H\n0.811326 0.471486 0.273344 H\n0.282812 0.528514 0.773344 H\n0.013753 0.078065 0.261015 H\n0.091818 0.921935 0.761015 H\n0.973437 0.202034 0.312272 H\n0.175472 0.797966 0.812272 H\n0.025657 0.014837 0.324708 H\n0.040494 0.985163 0.824708 H\n0.770748 0.907622 0.281177 H\n0.678370 0.092378 0.781177 H\n0.613235 0.048189 0.248357 H\n0.661423 0.951811 0.748357 H\n0.806119 0.987863 0.225203 H\n0.793982 0.012137 0.725203 H\n0.498236 0.512359 0.457252 H\n0.010595 0.487641 0.957252 H\n0.532161 0.573548 0.396560 H\n0.105708 0.426452 0.896560 H\n0.340399 0.643621 0.422575 H\n0.984020 0.356379 0.922575 H\n0.174175 0.508967 0.438242 H\n0.683142 0.491033 0.938242 H\n0.181882 0.363853 0.401310 H\n0.545735 0.636146 0.901310 H\n0.289063 0.324367 0.457426 H\n0.613429 0.675633 0.957426 H\n0.268227 0.354711 0.236203 H\n0.622939 0.645289 0.736203 H\n0.339672 0.233160 0.289000 H\n0.572832 0.766840 0.789000 H\n0.157189 0.393627 0.294251 H\n0.550816 0.606373 0.794251 H\n0.106499 0.679720 0.316311 H\n0.786219 0.320280 0.816311 H\n0.248427 0.740020 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H\n0.843553 0.116070 0.970261 H\n0.056476 0.922774 0.418252 H\n0.979250 0.077226 0.918252 H\n0.641846 0.144673 0.520149 H\n0.786519 0.855327 0.020149 H\n0.800052 0.162748 0.542290 H\n0.962801 0.837252 0.042290 H\n0.638637 0.317724 0.517366 H\n0.956361 0.682276 0.017366 H\n0.757125 0.698866 0.413417 H\n0.455991 0.301134 0.913417 H\n0.783595 0.747955 0.350258 H\n0.531550 0.252045 0.850258 H\n0.876253 0.782463 0.401017 H\n0.658716 0.217537 0.901017 H\n0.473609 0.888535 0.470140 H\n0.362144 0.111465 0.970140 H\n0.600223 0.946141 0.496076 H\n0.546364 0.053859 0.996076 H\n0.413199 0.078698 0.476692 H\n0.491897 0.921302 0.976692 H\n0.324391 0.066878 0.364520 H\n0.391268 0.933122 0.864520 H\n0.468703 0.957302 0.318040 H\n0.426005 0.042698 0.818040 H\n0.420348 0.872696 0.370097 H\n0.293044 0.127304 0.870097 H\n0.696657 0.502241 0.290739 C\n0.198898 0.497759 0.790739 C\n0.960341 0.108353 0.299455 C\n0.068694 0.891647 0.799455 C\n0.732276 0.010813 0.259879 C\n0.743089 0.989187 0.759879 C\n0.453762 0.544520 0.418934 C\n0.998282 0.455480 0.918934 C\n0.250904 0.397231 0.424114 C\n0.648134 0.602769 0.924114 C\n0.275376 0.349123 0.277846 C\n0.624499 0.650877 0.777846 C\n0.212490 0.662573 0.295063 C\n0.875064 0.337427 0.795063 C\n0.474560 0.196272 0.134278 C\n0.670832 0.803728 0.634278 C\n0.246564 0.526964 0.127579 C\n0.773529 0.473036 0.627579 C\n0.505027 0.377907 0.048574 C\n0.882935 0.622093 0.548574 C\n0.398719 0.817773 0.196120 C\n0.216492 0.182227 0.696120 C\n0.501322 0.742956 0.086355 C\n0.244277 0.257044 0.586355 C\n0.740343 0.706972 0.161827 C\n0.447315 0.293028 0.661827 C\n0.898247 0.361452 0.067151 C\n0.259699 0.638548 0.567151 C\n0.933315 0.089408 0.121348 C\n0.022723 0.910592 0.621348 C\n0.029951 0.293071 0.172215 C\n0.323022 0.706929 0.672215 C\n0.893746 0.288978 0.436971 C\n0.182724 0.711022 0.936971 C\n0.991510 0.965350 0.454442 C\n0.956860 0.034650 0.954442 C\n0.713226 0.198732 0.512791 C\n0.911958 0.801268 0.012791 C\n0.769621 0.782557 0.390255 C\n0.552178 0.217443 0.890255 C\n0.512780 0.972026 0.467345 C\n0.484806 0.027974 0.967345 C\n0.436368 0.967788 0.358859 C\n0.404156 0.032212 0.858859 C\n",
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"elements": [
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"nsites": 188,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-P-S",
"density": 1.4535539044296524,
"density_atomic": 0.08289620046481308,
"volume": 2267.8964650472767,
"volume_molar": 7.264676458309107,
"formula_full": "P12 H84 C36 S8 O24 F24",
"formula_reduced": "P3H21C9S2(OF)6",
"formula_anonymous": "A2B3C6D6E9F21",
"energy": -1027.07162194,
"energy_per_atom": -5.463146925212767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -999.49562194,
"band_gap": 3.9067,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0939435,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.147000Z",
"spacegroup": 14
}
]
}