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{
"id": "mp-1190313",
"created_at": "2022-09-04T14:41:36.110379Z",
"structure_string": "Dy2 Cl6 O12\n1.0\n6.525281 0.000000 0.000000\n0.000000 7.838265 0.000000\n-3.105854 0.000000 7.218252\nDy Cl O\n2 6 12\ndirect\n0.000000 0.781046 0.250000 Dy\n0.000000 0.218954 0.750000 Dy\n0.189643 0.176899 0.150400 Cl\n0.810357 0.823101 0.849600 Cl\n0.810357 0.176899 0.349600 Cl\n0.189643 0.823101 0.650400 Cl\n0.500000 0.547793 0.250000 Cl\n0.500000 0.452207 0.750000 Cl\n0.209415 0.024401 0.708016 O\n0.790585 0.975599 0.291984 O\n0.790585 0.024401 0.791984 O\n0.209415 0.975599 0.208016 O\n0.935757 0.520613 0.042547 O\n0.064243 0.479387 0.957453 O\n0.064243 0.520613 0.457453 O\n0.935757 0.479387 0.542547 O\n0.629227 0.654780 0.162180 O\n0.370773 0.345220 0.837820 O\n0.370773 0.654780 0.337820 O\n0.629227 0.345220 0.662180 O\n",
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{
"id": "mp-1220396",
"created_at": "2022-09-04T14:41:36.109971Z",
"structure_string": "Nb2 Mo2 Se6\n1.0\n3.400239 0.000000 0.000000\n0.000000 6.652061 0.000000\n0.000000 2.418376 8.898797\nNb Mo Se\n2 2 6\ndirect\n0.250000 0.682520 0.000342 Nb\n0.750000 0.317480 0.999658 Nb\n0.250000 0.891496 0.623239 Mo\n0.750000 0.108504 0.376761 Mo\n0.250000 0.025905 0.164876 Se\n0.750000 0.974095 0.835124 Se\n0.250000 0.487941 0.792765 Se\n0.750000 0.512059 0.207235 Se\n0.250000 0.271347 0.513065 Se\n0.750000 0.728653 0.486935 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"chemical_system": "Mo-Nb-Se",
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"density_atomic": 0.049682453286594666,
"volume": 201.27830528647027,
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"formula_full": "Nb2 Mo2 Se6",
"formula_reduced": "NbMoSe3",
"formula_anonymous": "ABC3",
"energy": -72.24556575999999,
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"updated_at": "2021-11-28T01:35:25.545000Z",
"spacegroup": 11
},
{
"id": "mp-1028064",
"created_at": "2022-09-04T14:41:36.104771Z",
"structure_string": "Mg14 Mn1 Nb1\n1.0\n6.334217 0.062817 0.000000\n-3.112708 5.391367 0.000000\n0.000000 0.000000 10.026513\nMg Mn Nb\n14 1 1\ndirect\n0.167186 0.333592 0.625000 Mg\n0.166997 0.833498 0.625000 Mg\n0.663569 0.334190 0.125000 Mg\n0.665592 0.332780 0.625000 Mg\n0.663569 0.829378 0.125000 Mg\n0.665592 0.832811 0.625000 Mg\n0.328398 0.162472 0.365792 Mg\n0.328398 0.162472 0.884208 Mg\n0.328398 0.665927 0.365792 Mg\n0.328398 0.665927 0.884208 Mg\n0.841358 0.170679 0.368884 Mg\n0.841358 0.170679 0.881116 Mg\n0.841737 0.670869 0.371213 Mg\n0.841737 0.670869 0.878787 Mg\n0.169848 0.334924 0.125000 Mn\n0.157869 0.828934 0.125000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"Nb"
],
"chemical_system": "Mg-Mn-Nb",
"density": 2.353691096581794,
"density_atomic": 0.0464620863243618,
"volume": 344.3668002401047,
"volume_molar": 12.961408400729452,
"formula_full": "Mg14 Mn1 Nb1",
"formula_reduced": "Mg14MnNb",
"formula_anonymous": "ABC14",
"energy": -39.83369408,
"energy_per_atom": -2.48960588,
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"updated_at": "2021-11-28T01:35:26.605000Z",
"spacegroup": 38
},
{
"id": "mp-1077429",
"created_at": "2022-09-04T14:41:48.153430Z",
"structure_string": "Nb2 Ni4\n1.0\n0.000000 3.388973 3.388973\n3.388973 0.000000 3.388973\n3.388973 3.388973 0.000000\nNb Ni\n2 4\ndirect\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Nb\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Nb-Ni",
"density": 8.971601179300572,
"density_atomic": 0.07707560249410046,
"volume": 77.84564513082144,
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"formula_full": "Nb2 Ni4",
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"formula_anonymous": "AB2",
"energy": -44.4031972,
"energy_per_atom": -7.4005328666666665,
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"updated_at": "2021-11-28T01:35:23.983000Z",
"spacegroup": 227
},
{
"id": "mp-780287",
"created_at": "2022-09-04T14:41:36.100360Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n10.808099 0.000000 0.000000\n0.000000 5.275805 0.000000\n0.000000 0.105323 6.328374\nLi Mn Si O\n6 4 4 16\ndirect\n0.833471 0.544695 0.751988 Li\n0.333471 0.455305 0.248012 Li\n0.670583 0.045147 0.241082 Li\n0.170750 0.967071 0.240575 Li\n0.670750 0.032929 0.759425 Li\n0.170583 0.954853 0.758918 Li\n0.582659 0.436561 0.493721 Mn\n0.082659 0.563439 0.506279 Mn\n0.417759 0.069853 0.981862 Mn\n0.917759 0.930147 0.018138 Mn\n0.918337 0.055348 0.509182 Si\n0.418337 0.944652 0.490818 Si\n0.575617 0.561786 0.998514 Si\n0.075617 0.438214 0.001486 Si\n0.339758 0.006726 0.701448 O\n0.842631 0.939245 0.715620 O\n0.936134 0.363657 0.538663 O\n0.563108 0.060144 0.504148 O\n0.436134 0.636343 0.461337 O\n0.063108 0.939856 0.495852 O\n0.839758 0.993274 0.298552 O\n0.342631 0.060755 0.284380 O\n0.149700 0.546407 0.216923 O\n0.643135 0.435722 0.213672 O\n0.434285 0.462926 0.996839 O\n0.934285 0.537074 0.003161 O\n0.589446 0.873708 0.001107 O\n0.089446 0.126292 0.998893 O\n0.649700 0.453593 0.783077 O\n0.143135 0.564278 0.786328 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8978352702489376,
"density_atomic": 0.08313637192001615,
"volume": 360.8528891405365,
"volume_molar": 7.243689640189954,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -226.70866993,
"energy_per_atom": -7.5569556643333335,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:28.010000Z",
"spacegroup": 4
},
{
"id": "mp-1186416",
"created_at": "2022-09-04T14:41:32.351829Z",
"structure_string": "Pa2 Ga6\n1.0\n3.138155 -5.435445 0.000000\n3.138155 5.435445 0.000000\n0.000000 0.000000 4.557652\nPa Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Pa\n0.666667 0.333333 0.250000 Pa\n0.149625 0.299251 0.250000 Ga\n0.700749 0.850375 0.250000 Ga\n0.149625 0.850375 0.250000 Ga\n0.850375 0.700749 0.750000 Ga\n0.299251 0.149625 0.750000 Ga\n0.850375 0.149625 0.750000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pa",
"Ga"
],
"chemical_system": "Ga-Pa",
"density": 9.40271543177285,
"density_atomic": 0.05145283793848762,
"volume": 155.4821914694789,
"volume_molar": 11.704195533780915,
"formula_full": "Pa2 Ga6",
"formula_reduced": "PaGa3",
"formula_anonymous": "AB3",
"energy": -40.08931835,
"energy_per_atom": -5.01116479375,
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"energy_uncorrected": -40.08931835,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:23.612000Z",
"spacegroup": 194
},
{
"id": "mp-1100191",
"created_at": "2022-09-04T14:41:32.409964Z",
"structure_string": "Y1 Mg5\n1.0\n1.621577 6.260684 0.000000\n-1.621577 6.260684 0.000000\n0.000000 1.882515 7.358661\nY Mg\n1 5\ndirect\n0.612562 0.612562 0.273355 Y\n0.995893 0.995893 0.997884 Mg\n0.335726 0.335726 0.334818 Mg\n0.940987 0.940987 0.617132 Mg\n0.666565 0.666565 0.669959 Mg\n0.281601 0.281601 0.940184 Mg\n",
"nsites": 6,
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"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.3386775964587203,
"density_atomic": 0.040157169967236166,
"volume": 149.41291940879648,
"volume_molar": 14.99642720070514,
"formula_full": "Y1 Mg5",
"formula_reduced": "YMg5",
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"energy": -14.4200792,
"energy_per_atom": -2.4033465333333335,
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"updated_at": "2021-11-28T01:35:24.202000Z",
"spacegroup": 8
},
{
"id": "mp-1189526",
"created_at": "2022-09-04T14:41:32.411106Z",
"structure_string": "Mg6 B2 O12\n1.0\n4.550143 -7.881079 0.000000\n4.550143 7.881079 0.000000\n0.000000 0.000000 3.206191\nMg B O\n6 2 12\ndirect\n0.663855 0.630592 0.750000 Mg\n0.966737 0.336145 0.750000 Mg\n0.369408 0.033263 0.750000 Mg\n0.336145 0.369408 0.250000 Mg\n0.033263 0.663855 0.250000 Mg\n0.630592 0.966737 0.250000 Mg\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.750000 B\n0.906388 0.684104 0.750000 O\n0.777716 0.093612 0.750000 O\n0.315896 0.222284 0.750000 O\n0.093612 0.315896 0.250000 O\n0.222284 0.906388 0.250000 O\n0.684104 0.777716 0.250000 O\n0.596486 0.438988 0.250000 O\n0.842502 0.403514 0.250000 O\n0.561012 0.157498 0.250000 O\n0.403514 0.561012 0.750000 O\n0.157498 0.596486 0.750000 O\n0.438988 0.842502 0.750000 O\n",
"nsites": 20,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.5956802321280126,
"density_atomic": 0.0869760905219733,
"volume": 229.9482522147541,
"volume_molar": 6.923903711766155,
"formula_full": "Mg6 B2 O12",
"formula_reduced": "Mg3BO6",
"formula_anonymous": "AB3C6",
"energy": -129.44406579,
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"updated_at": "2021-11-28T01:35:25.746000Z",
"spacegroup": 176
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{
"id": "mp-21584",
"created_at": "2022-09-04T14:41:32.415480Z",
"structure_string": "Ta22 Co4 Se16\n1.0\n3.437778 0.000000 0.000000\n0.000000 12.194713 0.000000\n0.000000 0.000000 19.641195\nTa Co Se\n22 4 16\ndirect\n0.500000 0.820052 0.053388 Ta\n0.500000 0.179948 0.946612 Ta\n0.000000 0.679948 0.553388 Ta\n0.000000 0.320052 0.446612 Ta\n0.500000 0.446143 0.742285 Ta\n0.500000 0.553857 0.257715 Ta\n0.000000 0.946143 0.757715 Ta\n0.000000 0.053857 0.242285 Ta\n0.500000 0.060706 0.115792 Ta\n0.500000 0.939294 0.884208 Ta\n0.000000 0.560706 0.384208 Ta\n0.000000 0.439294 0.615792 Ta\n0.500000 0.174036 0.353176 Ta\n0.500000 0.825964 0.646824 Ta\n0.000000 0.674036 0.146824 Ta\n0.000000 0.325964 0.853176 Ta\n0.500000 0.152595 0.788409 Ta\n0.500000 0.847405 0.211591 Ta\n0.000000 0.652595 0.711591 Ta\n0.000000 0.347405 0.288409 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.093421 0.871583 Co\n0.000000 0.906579 0.128417 Co\n0.500000 0.593421 0.628417 Co\n0.500000 0.406579 0.371583 Co\n0.500000 0.295607 0.554756 Se\n0.500000 0.704393 0.445244 Se\n0.000000 0.795607 0.945244 Se\n0.000000 0.204393 0.054756 Se\n0.500000 0.040323 0.674384 Se\n0.500000 0.959677 0.325616 Se\n0.000000 0.540323 0.825616 Se\n0.000000 0.459677 0.174384 Se\n0.500000 0.390053 0.945740 Se\n0.500000 0.609947 0.054260 Se\n0.000000 0.890053 0.554260 Se\n0.000000 0.109947 0.445740 Se\n0.000000 0.283723 0.714299 Se\n0.000000 0.716277 0.285701 Se\n0.500000 0.783723 0.785701 Se\n0.500000 0.216277 0.214299 Se\n",
"nsites": 42,
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"elements": [
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"Co",
"Se"
],
"chemical_system": "Co-Se-Ta",
"density": 11.05116513072484,
"density_atomic": 0.05100725723726839,
"volume": 823.4122412156039,
"volume_molar": 11.806439095493907,
"formula_full": "Ta22 Co4 Se16",
"formula_reduced": "Ta11(CoSe4)2",
"formula_anonymous": "A2B8C11",
"energy": -376.4738462300001,
"energy_per_atom": -8.963663005476192,
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"spacegroup": 58
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{
"id": "mp-758616",
"created_at": "2022-09-04T14:41:32.347382Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n5.059459 0.000000 0.000000\n0.000000 6.835758 0.000000\n0.000000 0.000000 10.112097\nLi Cu P O\n4 4 4 16\ndirect\n0.242419 0.012011 0.647052 Li\n0.742419 0.512011 0.852948 Li\n0.242419 0.487989 0.147052 Li\n0.742419 0.987989 0.352948 Li\n0.248072 0.509446 0.666962 Cu\n0.748072 0.009446 0.833038 Cu\n0.248072 0.990554 0.166962 Cu\n0.748072 0.490554 0.333038 Cu\n0.750884 0.266851 0.594438 P\n0.250884 0.766851 0.905562 P\n0.750884 0.233149 0.094438 P\n0.250884 0.733149 0.405562 P\n0.194813 0.743425 0.556878 O\n0.052368 0.264703 0.623465 O\n0.623862 0.078468 0.653294 O\n0.633527 0.452271 0.660689 O\n0.133527 0.952271 0.839311 O\n0.123862 0.578468 0.846706 O\n0.552368 0.764703 0.876535 O\n0.694813 0.243425 0.943122 O\n0.194813 0.756575 0.056878 O\n0.052368 0.235297 0.123465 O\n0.623862 0.421532 0.153294 O\n0.633527 0.047729 0.160689 O\n0.133527 0.547729 0.339311 O\n0.123862 0.921532 0.346706 O\n0.552368 0.735297 0.376535 O\n0.694813 0.256575 0.443122 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.1424315191607226,
"density_atomic": 0.08006192797019475,
"volume": 349.7292746987528,
"volume_molar": 7.521853286173557,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
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"energy": -185.84259593,
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{
"id": "mp-1075499",
"created_at": "2022-09-04T14:41:36.562401Z",
"structure_string": "Mg10 Si12\n1.0\n4.927510 0.000000 0.000000\n1.031004 6.390318 0.000000\n2.289993 0.202678 13.656835\nMg Si\n10 12\ndirect\n0.814411 0.000062 0.001481 Mg\n0.943460 0.567750 0.527812 Mg\n0.212859 0.131003 0.401651 Mg\n0.948248 0.070415 0.633755 Mg\n0.412878 0.798323 0.907746 Mg\n0.160627 0.288455 0.080986 Mg\n0.508951 0.624810 0.366270 Mg\n0.442040 0.318253 0.574363 Mg\n0.501108 0.303314 0.863743 Mg\n0.343187 0.791313 0.144840 Mg\n0.629242 0.452939 0.039799 Si\n0.951607 0.608172 0.918663 Si\n0.388630 0.757440 0.563284 Si\n0.699638 0.970430 0.467838 Si\n0.771322 0.988621 0.196871 Si\n0.056680 0.150357 0.823328 Si\n0.531463 0.603707 0.716952 Si\n0.078705 0.437877 0.274338 Si\n0.645782 0.360132 0.214919 Si\n0.026978 0.497367 0.748573 Si\n0.438272 0.978727 0.712577 Si\n0.993805 0.804321 0.323731 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.239927428208826,
"density_atomic": 0.051159069144291094,
"volume": 430.0312802398792,
"volume_molar": 11.771404094579813,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -77.47964354999999,
"energy_per_atom": -3.521801979545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33164355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.268000Z",
"spacegroup": 1
},
{
"id": "mp-1203477",
"created_at": "2022-09-04T14:41:32.353697Z",
"structure_string": "Ce4 Si2 Pd28\n1.0\n9.000433 0.000000 0.000000\n0.000000 9.000433 0.000000\n0.000000 0.000000 7.035294\nCe Si Pd\n4 2 28\ndirect\n0.500000 0.000000 0.936369 Ce\n0.000000 0.500000 0.063631 Ce\n0.000000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ce\n0.500000 0.000000 0.449847 Si\n0.000000 0.500000 0.550153 Si\n0.334612 0.834612 0.615483 Pd\n0.334612 0.165388 0.615483 Pd\n0.665388 0.834612 0.615483 Pd\n0.665388 0.165388 0.615483 Pd\n0.165388 0.665388 0.384517 Pd\n0.165388 0.334612 0.384517 Pd\n0.834612 0.665388 0.384517 Pd\n0.834612 0.334612 0.384517 Pd\n0.500000 0.769127 0.260234 Pd\n0.500000 0.230873 0.260234 Pd\n0.269127 0.000000 0.260234 Pd\n0.730873 0.000000 0.260234 Pd\n0.000000 0.730873 0.739766 Pd\n0.000000 0.269127 0.739766 Pd\n0.230873 0.500000 0.739766 Pd\n0.769127 0.500000 0.739766 Pd\n0.500000 0.349627 0.850909 Pd\n0.500000 0.650373 0.850909 Pd\n0.849627 0.000000 0.850909 Pd\n0.150373 0.000000 0.850909 Pd\n0.000000 0.150373 0.149091 Pd\n0.000000 0.849627 0.149091 Pd\n0.650373 0.500000 0.149091 Pd\n0.349627 0.500000 0.149091 Pd\n0.250000 0.750000 0.000000 Pd\n0.250000 0.250000 0.000000 Pd\n0.750000 0.750000 0.000000 Pd\n0.750000 0.250000 0.000000 Pd\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Pd"
],
"chemical_system": "Ce-Pd-Si",
"density": 10.478700436786937,
"density_atomic": 0.05965816066245237,
"volume": 569.9136484004762,
"volume_molar": 10.094412387390635,
"formula_full": "Ce4 Si2 Pd28",
"formula_reduced": "Ce2SiPd14",
"formula_anonymous": "AB2C14",
"energy": -199.29045274,
"energy_per_atom": -5.861483904117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.29045274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.992000Z",
"spacegroup": 129
}
]
}