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"results": [
{
"id": "mp-557587",
"created_at": "2022-09-04T14:43:11.486889Z",
"structure_string": "Nd16 Ti36 O96\n1.0\n0.000000 7.310731 17.809671\n7.069146 0.000000 17.809671\n7.069146 7.310731 0.000000\nNd Ti O\n16 36 96\ndirect\n0.498264 0.509187 0.799428 Nd\n0.751736 0.740813 0.450572 Nd\n0.357314 0.357314 0.642686 Nd\n0.799428 0.193121 0.498264 Nd\n0.193121 0.799428 0.509187 Nd\n0.740813 0.751736 0.056879 Nd\n0.128760 0.128760 0.871240 Nd\n0.056879 0.450572 0.740813 Nd\n0.607314 0.607314 0.892686 Nd\n0.642686 0.642686 0.357314 Nd\n0.378760 0.378760 0.121240 Nd\n0.509187 0.498264 0.193121 Nd\n0.892686 0.892686 0.607314 Nd\n0.871240 0.871240 0.128760 Nd\n0.450572 0.056879 0.751736 Nd\n0.121240 0.121240 0.378760 Nd\n0.620790 0.053631 0.440579 Ti\n0.440579 0.885000 0.620790 Ti\n0.629210 0.196369 0.809421 Ti\n0.050926 0.541012 0.185549 Ti\n0.708988 0.199074 0.027487 Ti\n0.911310 0.429018 0.587431 Ti\n0.938573 0.980499 0.808789 Ti\n0.185549 0.222513 0.050926 Ti\n0.027487 0.064451 0.708988 Ti\n0.338690 0.820982 0.662569 Ti\n0.053631 0.620790 0.885000 Ti\n0.544890 0.544890 0.455110 Ti\n0.980499 0.938573 0.272139 Ti\n0.662569 0.177759 0.338690 Ti\n0.808789 0.272139 0.938573 Ti\n0.455110 0.455110 0.544890 Ti\n0.885000 0.440579 0.053631 Ti\n0.072241 0.587431 0.429018 Ti\n0.820982 0.338690 0.177759 Ti\n0.199074 0.708988 0.064451 Ti\n0.196369 0.629210 0.365000 Ti\n0.541012 0.050926 0.222513 Ti\n0.705110 0.705110 0.794890 Ti\n0.809421 0.365000 0.629211 Ti\n0.311427 0.269501 0.441211 Ti\n0.429018 0.911310 0.072241 Ti\n0.587431 0.072241 0.911310 Ti\n0.794890 0.794890 0.705110 Ti\n0.272139 0.808789 0.980499 Ti\n0.365000 0.809421 0.196369 Ti\n0.269501 0.311427 0.977861 Ti\n0.222513 0.185549 0.541012 Ti\n0.177759 0.662569 0.820982 Ti\n0.977861 0.441211 0.269501 Ti\n0.441211 0.977861 0.311427 Ti\n0.064451 0.027487 0.199074 Ti\n0.985237 0.018663 0.344983 O\n0.494603 0.670824 0.320649 O\n0.772937 0.467084 0.212405 O\n0.857311 0.561676 0.652325 O\n0.168703 0.985960 0.571307 O\n0.264040 0.081297 0.975969 O\n0.424897 0.707679 0.826550 O\n0.825103 0.542321 0.423450 O\n0.170640 0.916440 0.826092 O\n0.423450 0.209126 0.825103 O\n0.467084 0.772937 0.547573 O\n0.755397 0.579176 0.929351 O\n0.584970 0.313317 0.883670 O\n0.826550 0.040874 0.424897 O\n0.031956 0.366330 0.936683 O\n0.547573 0.212405 0.467084 O\n0.797262 0.047389 0.953206 O\n0.163173 0.423908 0.333560 O\n0.579176 0.755397 0.736077 O\n0.212405 0.547573 0.772937 O\n0.419056 0.689828 0.096125 O\n0.320649 0.513923 0.494603 O\n0.202143 0.953206 0.047389 O\n0.732488 0.024117 0.301486 O\n0.883670 0.218044 0.584970 O\n0.209126 0.423450 0.542321 O\n0.024117 0.732488 0.941909 O\n0.975969 0.678693 0.264040 O\n0.018663 0.985237 0.651117 O\n0.916440 0.170640 0.086827 O\n0.308091 0.948514 0.225883 O\n0.953206 0.202143 0.797262 O\n0.782916 0.477063 0.702427 O\n0.344983 0.651117 0.985237 O\n0.707679 0.424897 0.040874 O\n0.665030 0.936683 0.366330 O\n0.542321 0.825103 0.209126 O\n0.333560 0.079360 0.163173 O\n0.455009 0.153875 0.560172 O\n0.517512 0.225883 0.948514 O\n0.826092 0.086827 0.170640 O\n0.830944 0.560172 0.153875 O\n0.837950 0.662050 0.837950 O\n0.985960 0.168703 0.274031 O\n0.652325 0.928688 0.857311 O\n0.231337 0.264763 0.598883 O\n0.670824 0.494603 0.513923 O\n0.873900 0.126100 0.873900 O\n0.123900 0.376100 0.123900 O\n0.477063 0.782916 0.037595 O\n0.794991 0.096125 0.689828 O\n0.598883 0.905017 0.231337 O\n0.079360 0.333560 0.423908 O\n0.366330 0.031956 0.665030 O\n0.948514 0.308091 0.517512 O\n0.086827 0.826092 0.916440 O\n0.928688 0.652325 0.561676 O\n0.047389 0.797262 0.202143 O\n0.587950 0.412050 0.587950 O\n0.941909 0.301486 0.024117 O\n0.392689 0.688324 0.597675 O\n0.376100 0.123900 0.376100 O\n0.651117 0.344983 0.018663 O\n0.296794 0.047857 0.452738 O\n0.047857 0.296794 0.202611 O\n0.736077 0.929351 0.579176 O\n0.560172 0.830944 0.455009 O\n0.513923 0.320649 0.670824 O\n0.561676 0.857311 0.928688 O\n0.905017 0.598883 0.264763 O\n0.678693 0.975969 0.081297 O\n0.313317 0.584970 0.218044 O\n0.936683 0.665030 0.031956 O\n0.126100 0.873900 0.126100 O\n0.662050 0.837950 0.662050 O\n0.301486 0.941909 0.732488 O\n0.702427 0.037595 0.782916 O\n0.218044 0.883670 0.313317 O\n0.264763 0.231337 0.905017 O\n0.081297 0.264040 0.678693 O\n0.037595 0.702427 0.477063 O\n0.929351 0.736077 0.755397 O\n0.689828 0.419056 0.794991 O\n0.423908 0.163173 0.079360 O\n0.412050 0.587950 0.412050 O\n0.096125 0.794991 0.419056 O\n0.225882 0.517512 0.308091 O\n0.452738 0.202611 0.296794 O\n0.040874 0.826550 0.707679 O\n0.688324 0.392689 0.321312 O\n0.274031 0.571307 0.985960 O\n0.597675 0.321312 0.392689 O\n0.202611 0.452738 0.047857 O\n0.321312 0.597675 0.688324 O\n0.153875 0.455009 0.830944 O\n0.571307 0.274031 0.168703 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 5.021792113679206,
"density_atomic": 0.08039852244997062,
"volume": 1840.8298497288379,
"volume_molar": 7.490362479916696,
"formula_full": "Nd16 Ti36 O96",
"formula_reduced": "Nd4Ti9O24",
"formula_anonymous": "A4B9C24",
"energy": -1372.62260895,
"energy_per_atom": -9.274477087500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1306.67060895,
"band_gap": 2.8204,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0905652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.779000Z",
"spacegroup": 70
},
{
"id": "mp-5547",
"created_at": "2022-09-04T14:43:11.522772Z",
"structure_string": "Mg4 B4 O10\n1.0\n3.160271 0.000000 0.000000\n-0.204710 6.214187 0.000000\n-0.096741 -2.348852 9.011574\nMg B O\n4 4 10\ndirect\n0.232528 0.210386 0.855921 Mg\n0.767472 0.789614 0.144079 Mg\n0.733979 0.371984 0.602617 Mg\n0.266021 0.628016 0.397383 Mg\n0.800543 0.318541 0.143689 B\n0.199457 0.681459 0.856311 B\n0.837204 0.879423 0.669204 B\n0.162796 0.120577 0.330796 B\n0.273781 0.906887 0.318863 O\n0.726219 0.093113 0.681137 O\n0.235515 0.303953 0.446626 O\n0.764485 0.696047 0.553374 O\n0.933666 0.138644 0.200699 O\n0.066334 0.861356 0.799301 O\n0.267960 0.725178 0.004301 O\n0.732040 0.274822 0.995699 O\n0.759263 0.523280 0.241522 O\n0.240737 0.476720 0.758478 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.8191849752338634,
"density_atomic": 0.10170989542420078,
"volume": 176.97393085429417,
"volume_molar": 5.920899569194815,
"formula_full": "Mg4 B4 O10",
"formula_reduced": "Mg2B2O5",
"formula_anonymous": "A2B2C5",
"energy": -136.98896714,
"energy_per_atom": -7.610498174444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.11896714,
"band_gap": 5.1836,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.217000Z",
"spacegroup": 2
},
{
"id": "mp-18798",
"created_at": "2022-09-04T14:43:11.807081Z",
"structure_string": "Sr4 Mn4 O10\n1.0\n3.849690 0.000000 0.000000\n0.000000 5.633376 0.000000\n0.000000 0.000000 11.056356\nSr Mn O\n4 4 10\ndirect\n0.000000 0.217585 0.866844 Sr\n0.000000 0.782414 0.133156 Sr\n0.000000 0.717586 0.633156 Sr\n0.000000 0.282415 0.366845 Sr\n0.499999 0.242773 0.623836 Mn\n0.499999 0.757228 0.376164 Mn\n0.499999 0.742773 0.876163 Mn\n0.499999 0.257227 0.123837 Mn\n0.499999 0.500000 0.500000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.972985 0.730507 O\n0.499999 0.027016 0.269493 O\n0.499999 0.472983 0.769493 O\n0.499999 0.527016 0.230507 O\n0.000000 0.201623 0.597928 O\n0.000000 0.798376 0.402072 O\n0.000000 0.298376 0.097928 O\n0.000000 0.701623 0.902072 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr",
"density": 5.057081869690921,
"density_atomic": 0.07506992690451719,
"volume": 239.77644234147886,
"volume_molar": 8.02204159284672,
"formula_full": "Sr4 Mn4 O10",
"formula_reduced": "Sr2Mn2O5",
"formula_anonymous": "A2B2C5",
"energy": -139.18084003,
"energy_per_atom": -7.732268890555556,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -125.63884003,
"band_gap": 0.2297000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.792000Z",
"spacegroup": 55
},
{
"id": "mp-1379",
"created_at": "2022-09-04T14:43:11.816336Z",
"structure_string": "Sn2 S2\n1.0\n1.902780 -6.053291 0.000000\n1.902780 6.053291 0.000000\n0.000000 0.000000 5.792169\nSn S\n2 2\ndirect\n0.841893 0.158107 0.250000 Sn\n0.158107 0.841893 0.750000 Sn\n0.194318 0.805682 0.250000 S\n0.805682 0.194318 0.750000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"S"
],
"chemical_system": "S-Sn",
"density": 3.752814340433672,
"density_atomic": 0.02997841314813226,
"volume": 133.42934398277887,
"volume_molar": 20.088257274468837,
"formula_full": "Sn2 S2",
"formula_reduced": "SnS",
"formula_anonymous": "AB",
"energy": -18.79994816,
"energy_per_atom": -4.69998704,
"energy_above_hull": null,
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"energy_uncorrected": -17.79394816,
"band_gap": 1.2738,
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"is_magnetic": false,
"total_magnetization": 9.32e-05,
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"updated_at": "2021-11-28T01:35:56.129000Z",
"spacegroup": 63
},
{
"id": "mp-680340",
"created_at": "2022-09-04T14:43:11.867368Z",
"structure_string": "Nb12 Tl6 S2 Br34\n1.0\n11.271340 8.815950 0.000000\n-11.271340 8.815950 0.000000\n0.000000 1.592191 9.522613\nNb Tl S Br\n12 6 2 34\ndirect\n0.063664 0.308997 0.498220 Nb\n0.093505 0.755391 0.380610 Nb\n0.343956 0.666114 0.474382 Nb\n0.906495 0.244609 0.619390 Nb\n0.691003 0.936336 0.001780 Nb\n0.936336 0.691003 0.501780 Nb\n0.755391 0.093505 0.880610 Nb\n0.656044 0.333886 0.525618 Nb\n0.666114 0.343956 0.974382 Nb\n0.308997 0.063664 0.998220 Nb\n0.244609 0.906495 0.119390 Nb\n0.333886 0.656044 0.025618 Nb\n0.600268 0.751261 0.639886 Tl\n0.951569 0.048431 0.250000 Tl\n0.248739 0.399732 0.860114 Tl\n0.751261 0.600268 0.139886 Tl\n0.399732 0.248739 0.360114 Tl\n0.048431 0.951569 0.750000 Tl\n0.693447 0.306553 0.750000 S\n0.306553 0.693447 0.250000 S\n0.056636 0.311004 0.237325 Br\n0.943364 0.688996 0.762675 Br\n0.187320 0.155331 0.073776 Br\n0.311004 0.056636 0.737325 Br\n0.261299 0.478923 0.501483 Br\n0.160774 0.581784 0.980989 Br\n0.637894 0.510584 0.896926 Br\n0.155331 0.187320 0.573776 Br\n0.362106 0.489416 0.103074 Br\n0.006682 0.411253 0.683251 Br\n0.312565 0.829435 0.910239 Br\n0.418216 0.839226 0.519011 Br\n0.829435 0.312565 0.410239 Br\n0.943218 0.164256 0.884468 Br\n0.835744 0.056782 0.615532 Br\n0.478923 0.261299 0.001483 Br\n0.844669 0.812680 0.426224 Br\n0.164256 0.943218 0.384468 Br\n0.588747 0.993318 0.816749 Br\n0.612972 0.387028 0.250000 Br\n0.581784 0.160774 0.480989 Br\n0.170565 0.687435 0.589761 Br\n0.387028 0.612972 0.750000 Br\n0.411253 0.006682 0.183251 Br\n0.510584 0.637894 0.396926 Br\n0.812680 0.844669 0.926224 Br\n0.993318 0.588747 0.316749 Br\n0.489416 0.362106 0.603074 Br\n0.521077 0.738701 0.998517 Br\n0.738701 0.521077 0.498517 Br\n0.839226 0.418216 0.019011 Br\n0.056782 0.835744 0.115532 Br\n0.687435 0.170565 0.089761 Br\n0.688996 0.943364 0.262675 Br\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"S",
"Br"
],
"chemical_system": "Br-Nb-S-Tl",
"density": 4.494293843682126,
"density_atomic": 0.0285340199383211,
"volume": 1892.4778253020763,
"volume_molar": 21.105125646569988,
"formula_full": "Nb12 Tl6 S2 Br34",
"formula_reduced": "Nb6Tl3SBr17",
"formula_anonymous": "AB3C6D17",
"energy": -256.08734896,
"energy_per_atom": -4.742358314074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.92534896,
"band_gap": 0.3198999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7740529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.229000Z",
"spacegroup": 15
},
{
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{
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"elements": [
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"density": 1.6424850722461417,
"density_atomic": 0.0493869927985343,
"volume": 1943.831656072185,
"volume_molar": 12.193779006886048,
"formula_full": "Si32 O64",
"formula_reduced": "SiO2",
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{
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"created_at": "2022-09-04T14:43:19.231953Z",
"structure_string": "Na4 Se4\n1.0\n2.362864 -4.092600 0.000000\n2.362864 4.092600 0.000000\n0.000000 0.000000 10.788447\nNa Se\n4 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.635272 Se\n0.666667 0.333333 0.135272 Se\n0.666667 0.333333 0.364728 Se\n0.333333 0.666667 0.864728 Se\n",
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],
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"formula_full": "Na4 Se4",
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"updated_at": "2021-11-28T01:36:11.289000Z",
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]
}