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{
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"results": [
{
"id": "mp-720254",
"created_at": "2022-09-04T14:42:53.739315Z",
"structure_string": "Li8 H16 S12 O48\n1.0\n5.457257 0.000000 0.000000\n0.000000 11.054557 0.000000\n0.000000 0.000000 17.734734\nLi H S O\n8 16 12 48\ndirect\n0.229206 0.482749 0.596699 Li\n0.270794 0.482749 0.903301 Li\n0.770794 0.017251 0.096699 Li\n0.729206 0.017251 0.403301 Li\n0.770794 0.517251 0.403301 Li\n0.729206 0.517251 0.096699 Li\n0.229206 0.982749 0.903301 Li\n0.270794 0.982749 0.596699 Li\n0.111107 0.189317 0.442407 H\n0.388893 0.189317 0.057593 H\n0.888893 0.310683 0.942407 H\n0.611107 0.310683 0.557593 H\n0.888893 0.810683 0.557593 H\n0.611107 0.810683 0.942407 H\n0.111107 0.689317 0.057593 H\n0.388893 0.689317 0.442407 H\n0.508898 0.326825 0.302700 H\n0.991102 0.326825 0.197300 H\n0.491102 0.173175 0.802700 H\n0.008898 0.173175 0.697300 H\n0.491102 0.673175 0.697300 H\n0.008898 0.673175 0.802700 H\n0.508898 0.826825 0.197300 H\n0.991102 0.826825 0.302700 H\n0.291617 0.362559 0.434794 S\n0.208383 0.362559 0.065206 S\n0.708383 0.137441 0.934794 S\n0.791617 0.137441 0.565206 S\n0.708383 0.637441 0.565206 S\n0.791617 0.637441 0.934794 S\n0.291617 0.862559 0.065206 S\n0.208383 0.862559 0.434794 S\n0.250000 0.303120 0.750000 S\n0.750000 0.196880 0.250000 S\n0.750000 0.696880 0.250000 S\n0.250000 0.803120 0.750000 S\n0.365055 0.378900 0.514459 O\n0.134945 0.378900 0.985541 O\n0.634945 0.121100 0.014459 O\n0.865055 0.121100 0.485541 O\n0.634945 0.621100 0.485541 O\n0.865055 0.621100 0.014459 O\n0.365055 0.878900 0.985541 O\n0.134945 0.878900 0.514459 O\n0.493413 0.396253 0.383402 O\n0.006587 0.396253 0.116598 O\n0.506587 0.103747 0.883402 O\n0.993413 0.103747 0.616598 O\n0.506587 0.603747 0.616598 O\n0.993413 0.603747 0.883402 O\n0.493413 0.896253 0.116598 O\n0.006587 0.896253 0.383402 O\n0.060502 0.421355 0.417989 O\n0.439498 0.421355 0.082011 O\n0.939498 0.078645 0.917989 O\n0.560502 0.078645 0.582011 O\n0.939498 0.578645 0.582011 O\n0.560502 0.578645 0.917989 O\n0.060502 0.921355 0.082011 O\n0.439498 0.921355 0.417989 O\n0.265819 0.222711 0.419495 O\n0.234181 0.222711 0.080505 O\n0.734181 0.277289 0.919495 O\n0.765819 0.277289 0.580505 O\n0.734181 0.777289 0.580505 O\n0.765819 0.777289 0.919495 O\n0.265819 0.722711 0.080505 O\n0.234181 0.722711 0.419495 O\n0.271146 0.369662 0.680820 O\n0.228854 0.369662 0.819180 O\n0.728854 0.130338 0.180820 O\n0.771146 0.130338 0.319180 O\n0.728854 0.630338 0.319180 O\n0.771146 0.630338 0.180820 O\n0.271146 0.869662 0.819180 O\n0.228854 0.869662 0.680820 O\n0.023826 0.217340 0.747713 O\n0.476174 0.217340 0.752287 O\n0.976174 0.282660 0.247713 O\n0.523826 0.282660 0.252287 O\n0.976174 0.782660 0.252287 O\n0.523826 0.782660 0.247713 O\n0.023826 0.717340 0.752287 O\n0.476174 0.717340 0.747713 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"H",
"S",
"O"
],
"chemical_system": "H-Li-O-S",
"density": 1.9003526586545654,
"density_atomic": 0.07851250917122761,
"volume": 1069.893204111013,
"volume_molar": 7.6702946110999175,
"formula_full": "Li8 H16 S12 O48",
"formula_reduced": "Li2H4(SO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -509.06324567,
"energy_per_atom": -6.060276734166667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -476.0872456700001,
"band_gap": 5.8773,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.846000Z",
"spacegroup": 56
},
{
"id": "mp-1093647",
"created_at": "2022-09-04T14:42:55.929119Z",
"structure_string": "Mg1 Zn1 Ni2\n1.0\n-4.742909 4.773068 6.887944\n4.742909 -4.773068 6.887944\n4.742909 4.773068 -6.887944\nMg Zn Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n0.743787 0.000000 0.743787 Ni\n0.256213 0.000000 0.256213 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Ni"
],
"chemical_system": "Mg-Ni-Zn",
"density": 0.551364577449523,
"density_atomic": 0.006413099508309784,
"volume": 623.7233641575331,
"volume_molar": 93.90374735643508,
"formula_full": "Mg1 Zn1 Ni2",
"formula_reduced": "MgZnNi2",
"formula_anonymous": "ABC2",
"energy": -6.94591565,
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"energy_uncorrected": -6.94591565,
"band_gap": 0.0007000000000001,
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"total_magnetization": 2.0,
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"updated_at": "2021-11-28T01:35:57.896000Z",
"spacegroup": 71
},
{
"id": "mp-1210368",
"created_at": "2022-09-04T14:42:55.627669Z",
"structure_string": "Na8 Pb4 O12\n1.0\n5.040866 2.906592 0.000000\n-5.040866 2.906592 0.000000\n0.000000 1.967440 11.186597\nNa Pb O\n8 4 12\ndirect\n0.660490 0.818693 0.500488 Na\n0.339510 0.181307 0.499512 Na\n0.181307 0.339510 0.999512 Na\n0.818693 0.660490 0.000488 Na\n0.584242 0.415758 0.750000 Na\n0.415758 0.584242 0.250000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.250172 0.749828 0.750000 Pb\n0.749828 0.250172 0.250000 Pb\n0.917460 0.082540 0.750000 Pb\n0.082540 0.917460 0.250000 Pb\n0.814746 0.982069 0.138811 O\n0.185254 0.017931 0.861189 O\n0.017931 0.185254 0.361189 O\n0.982069 0.814746 0.638811 O\n0.545383 0.737598 0.862224 O\n0.454617 0.262402 0.137776 O\n0.262402 0.454617 0.637776 O\n0.737598 0.545383 0.362224 O\n0.621510 0.091803 0.639252 O\n0.378490 0.908197 0.360748 O\n0.908197 0.378490 0.860748 O\n0.091803 0.621510 0.139252 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Pb",
"O"
],
"chemical_system": "Na-O-Pb",
"density": 6.102597708184316,
"density_atomic": 0.07321398172803842,
"volume": 327.8062391026717,
"volume_molar": 8.225397141177105,
"formula_full": "Na8 Pb4 O12",
"formula_reduced": "Na2PbO3",
"formula_anonymous": "AB2C3",
"energy": -125.25211223,
"energy_per_atom": -5.218838009583333,
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"band_gap": 1.2504,
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"updated_at": "2021-11-28T01:36:06.566000Z",
"spacegroup": 15
},
{
"id": "mp-740736",
"created_at": "2022-09-04T14:42:55.938359Z",
"structure_string": "Na4 P12 H40 N8 O40\n1.0\n11.790016 0.000000 0.000000\n0.000000 6.895120 0.000000\n0.000000 4.117171 13.189613\nNa P H N O\n4 12 40 8 40\ndirect\n0.298434 0.139817 0.282378 Na\n0.201566 0.139817 0.782378 Na\n0.701566 0.860183 0.717622 Na\n0.798434 0.860183 0.217622 Na\n0.039495 0.168900 0.151230 P\n0.460505 0.168900 0.651230 P\n0.960505 0.831100 0.848770 P\n0.539495 0.831100 0.348770 P\n0.168280 0.593075 0.856960 P\n0.331720 0.593075 0.356960 P\n0.831720 0.406925 0.143040 P\n0.668280 0.406925 0.643040 P\n0.244934 0.227297 0.019437 P\n0.255066 0.227297 0.519437 P\n0.755066 0.772703 0.980563 P\n0.744934 0.772703 0.480563 P\n0.132662 0.526900 0.161871 H\n0.367338 0.526900 0.661871 H\n0.867338 0.473100 0.838129 H\n0.632662 0.473100 0.338129 H\n0.159035 0.744545 0.065685 H\n0.340965 0.744545 0.565685 H\n0.840965 0.255455 0.934315 H\n0.659035 0.255455 0.434315 H\n0.198512 0.727473 0.186947 H\n0.301488 0.727473 0.686947 H\n0.801488 0.272527 0.813053 H\n0.698512 0.272527 0.313053 H\n0.562249 0.250455 0.345638 H\n0.937751 0.250455 0.845638 H\n0.437751 0.749545 0.654362 H\n0.062249 0.749545 0.154362 H\n0.106876 0.952349 0.434049 H\n0.393124 0.952349 0.934049 H\n0.893124 0.047651 0.565951 H\n0.606876 0.047651 0.065951 H\n0.542309 0.274603 0.009319 H\n0.957691 0.274603 0.509319 H\n0.457691 0.725397 0.990681 H\n0.042309 0.725397 0.490681 H\n0.985574 0.877661 0.383806 H\n0.514426 0.877661 0.883806 H\n0.014426 0.122339 0.616194 H\n0.485574 0.122339 0.116194 H\n0.612497 0.228020 0.123170 H\n0.887503 0.228020 0.623170 H\n0.387503 0.771980 0.876830 H\n0.112497 0.771980 0.376830 H\n0.943667 0.466086 0.322308 H\n0.556333 0.466086 0.822308 H\n0.056333 0.533914 0.677692 H\n0.443667 0.533914 0.177692 H\n0.053009 0.338945 0.343714 H\n0.446991 0.338945 0.843714 H\n0.946991 0.661055 0.656286 H\n0.553009 0.661055 0.156286 H\n0.138712 0.686264 0.140804 N\n0.361288 0.686264 0.640804 N\n0.861288 0.313736 0.859196 N\n0.638712 0.313736 0.359196 N\n0.561209 0.167340 0.078588 N\n0.938791 0.167340 0.578588 N\n0.438791 0.832660 0.921412 N\n0.061209 0.832660 0.421412 N\n0.490171 0.038189 0.303919 O\n0.009829 0.038189 0.803919 O\n0.509829 0.961811 0.696081 O\n0.990171 0.961811 0.196081 O\n0.606302 0.733952 0.282147 O\n0.893698 0.733952 0.782147 O\n0.393698 0.266048 0.717853 O\n0.106302 0.266048 0.217853 O\n0.940441 0.326131 0.092384 O\n0.559559 0.326131 0.592384 O\n0.059559 0.673869 0.907616 O\n0.440441 0.673869 0.407616 O\n0.613538 0.836001 0.446886 O\n0.886462 0.836001 0.946886 O\n0.386462 0.163999 0.553114 O\n0.113538 0.163999 0.053114 O\n0.756670 0.229282 0.195057 O\n0.743330 0.229282 0.695057 O\n0.243330 0.770718 0.804943 O\n0.256670 0.770718 0.304943 O\n0.869957 0.547270 0.201102 O\n0.630043 0.547270 0.701102 O\n0.130043 0.452730 0.798898 O\n0.369957 0.452730 0.298898 O\n0.268435 0.470792 0.461648 O\n0.231565 0.470792 0.961648 O\n0.731565 0.529208 0.538352 O\n0.768435 0.529208 0.038352 O\n0.725428 0.887014 0.054188 O\n0.774572 0.887014 0.554188 O\n0.274572 0.112986 0.945812 O\n0.225428 0.112986 0.445812 O\n0.319040 0.209240 0.109007 O\n0.180960 0.209240 0.609007 O\n0.680960 0.790760 0.890993 O\n0.819040 0.790760 0.390993 O\n0.500951 0.587859 0.124018 O\n0.999049 0.587859 0.624018 O\n0.499049 0.412141 0.875982 O\n0.000951 0.412141 0.375982 O\n",
"nsites": 104,
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"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-O-P",
"density": 1.945124903457494,
"density_atomic": 0.0969940431306861,
"volume": 1072.2307952445526,
"volume_molar": 6.208773823239841,
"formula_full": "Na4 P12 H40 N8 O40",
"formula_reduced": "NaP3H10(NO5)2",
"formula_anonymous": "AB2C3D10E10",
"energy": -646.73084797,
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"updated_at": "2021-11-28T01:35:57.002000Z",
"spacegroup": 14
},
{
"id": "mp-1043980",
"created_at": "2022-09-04T14:42:54.853261Z",
"structure_string": "La2 Mg2 Fe2 Sb2 O12\n1.0\n5.649403 0.000000 0.000000\n0.000000 5.427619 0.000000\n0.000000 5.431081 8.099418\nLa Mg Fe Sb O\n2 2 2 2 12\ndirect\n0.205247 0.734173 0.250852 La\n0.794753 0.734173 0.750852 La\n0.692634 0.274101 0.255981 Mg\n0.307366 0.274101 0.755981 Mg\n0.751162 0.002016 0.998362 Fe\n0.248838 0.002016 0.498362 Fe\n0.746057 0.503430 0.498277 Sb\n0.253943 0.503430 0.998277 Sb\n0.209501 0.879830 0.769245 O\n0.061705 0.256288 0.938502 O\n0.045771 0.601252 0.573152 O\n0.954229 0.601252 0.073152 O\n0.938295 0.256288 0.438502 O\n0.790499 0.879830 0.269245 O\n0.680143 0.165070 0.733299 O\n0.531155 0.720749 0.559486 O\n0.517492 0.363091 0.922844 O\n0.482508 0.363091 0.422844 O\n0.468845 0.720749 0.059486 O\n0.319857 0.165070 0.233299 O\n",
"nsites": 20,
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"elements": [
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"Fe",
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"O"
],
"chemical_system": "Fe-La-Mg-O-Sb",
"density": 5.841276998620217,
"density_atomic": 0.0805312188883459,
"volume": 248.35089144409196,
"volume_molar": 7.478020130739007,
"formula_full": "La2 Mg2 Fe2 Sb2 O12",
"formula_reduced": "LaMgFeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -148.82032481,
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"updated_at": "2021-11-28T01:36:05.439000Z",
"spacegroup": 7
},
{
"id": "mp-1111285",
"created_at": "2022-09-04T14:42:58.314313Z",
"structure_string": "K2 Rb1 Ga1 I6\n1.0\n0.000000 6.263687 6.263687\n6.263687 0.000000 6.263687\n6.263687 6.263687 0.000000\nK Rb Ga I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.775814 0.224186 0.224186 I\n0.224186 0.224186 0.775814 I\n0.224186 0.775814 0.775814 I\n0.224186 0.775814 0.224186 I\n0.775814 0.224186 0.775814 I\n0.775814 0.775814 0.224186 I\n",
"nsites": 10,
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"elements": [
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"Ga",
"I"
],
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"spacegroup": 225
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{
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