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{
"id": "mp-1102384",
"created_at": "2022-09-04T14:41:06.222125Z",
"structure_string": "Rb8 S4\n1.0\n5.146924 0.000000 0.000000\n0.000000 8.469010 0.000000\n0.000000 0.000000 10.022055\nRb S\n8 4\ndirect\n0.250000 0.019864 0.831027 Rb\n0.250000 0.519864 0.668973 Rb\n0.750000 0.980136 0.168973 Rb\n0.750000 0.480136 0.331027 Rb\n0.250000 0.145743 0.426086 Rb\n0.250000 0.645743 0.073914 Rb\n0.750000 0.854257 0.573914 Rb\n0.750000 0.354257 0.926086 Rb\n0.250000 0.251854 0.110664 S\n0.250000 0.751854 0.389336 S\n0.750000 0.748146 0.889336 S\n0.750000 0.248146 0.610664 S\n",
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{
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"structure_string": "Pr1 W3\n1.0\n0.000000 3.351618 3.351618\n3.351618 0.000000 3.351618\n3.351618 3.351618 0.000000\nPr W\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.750000 W\n0.500000 0.500000 0.500000 W\n",
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"updated_at": "2021-11-28T01:35:09.709000Z",
"spacegroup": 225
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{
"id": "mp-2663",
"created_at": "2022-09-04T14:41:08.101400Z",
"structure_string": "Nb6 Pt2\n1.0\n5.206284 0.000000 0.000000\n0.000000 5.206284 0.000000\n0.000000 0.000000 5.206284\nNb Pt\n6 2\ndirect\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.750000 0.000000 Nb\n0.500000 0.250000 0.000000 Nb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 8,
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"chemical_system": "Nb-Pt",
"density": 11.150477426700435,
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"volume": 141.11837435118034,
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"formula_full": "Nb6 Pt2",
"formula_reduced": "Nb3Pt",
"formula_anonymous": "AB3",
"energy": -75.80228808,
"energy_per_atom": -9.47528601,
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"updated_at": "2021-11-28T01:35:09.880000Z",
"spacegroup": 223
},
{
"id": "mp-555280",
"created_at": "2022-09-04T14:41:07.551000Z",
"structure_string": "Zn6 S6\n1.0\n18.914083 -1.928628 0.000000\n18.914083 1.928628 0.000000\n18.717425 0.000000 3.334688\nZn S\n6 6\ndirect\n0.555567 0.555567 0.555567 Zn\n0.166681 0.166681 0.166681 Zn\n0.388938 0.388938 0.388938 Zn\n0.277802 0.277802 0.277802 Zn\n0.000016 0.000016 0.000016 Zn\n0.777807 0.777807 0.777807 Zn\n0.597231 0.597231 0.597231 S\n0.041684 0.041684 0.041684 S\n0.430560 0.430560 0.430560 S\n0.208285 0.208285 0.208285 S\n0.319395 0.319395 0.319395 S\n0.819431 0.819431 0.819431 S\n",
"nsites": 12,
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"elements": [
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"chemical_system": "S-Zn",
"density": 3.9918128859102064,
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"volume": 243.2870321388246,
"volume_molar": 12.209239605188715,
"formula_full": "Zn6 S6",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -44.99129689,
"energy_per_atom": -3.7492747408333336,
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"updated_at": "2021-11-28T01:35:14.856000Z",
"spacegroup": 160
},
{
"id": "mp-567199",
"created_at": "2022-09-04T14:41:03.654822Z",
"structure_string": "Pb5 I10\n1.0\n2.333945 -4.042512 0.000000\n2.333945 4.042512 0.000000\n0.000000 0.000000 37.628987\nPb I\n5 10\ndirect\n0.000000 0.000000 0.852847 Pb\n0.333333 0.666667 0.453045 Pb\n0.333333 0.666667 0.653229 Pb\n0.333333 0.666667 0.253035 Pb\n0.333333 0.666667 0.052886 Pb\n0.666667 0.333333 0.102548 I\n0.666667 0.333333 0.702781 I\n0.000000 0.000000 0.203411 I\n0.333333 0.666667 0.803232 I\n0.666667 0.333333 0.502655 I\n0.000000 0.000000 0.003284 I\n0.666667 0.333333 0.302613 I\n0.666667 0.333333 0.902431 I\n0.000000 0.000000 0.403408 I\n0.000000 0.000000 0.603595 I\n",
"nsites": 15,
"nelements": 2,
"elements": [
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"chemical_system": "I-Pb",
"density": 5.390561327152044,
"density_atomic": 0.021125004060923706,
"volume": 710.0590351008015,
"volume_molar": 28.507169715245386,
"formula_full": "Pb5 I10",
"formula_reduced": "PbI2",
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"updated_at": "2021-11-28T01:35:11.444000Z",
"spacegroup": 156
},
{
"id": "mp-1185287",
"created_at": "2022-09-04T14:41:03.221752Z",
"structure_string": "Li1 Ac3\n1.0\n5.437827 0.000000 0.000000\n0.000000 5.437827 0.000000\n0.000000 0.000000 5.437827\nLi Ac\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Ac\n0.000000 0.500000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Ac"
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"chemical_system": "Ac-Li",
"density": 7.104346425822766,
"density_atomic": 0.024876188044551852,
"volume": 160.79634037322057,
"volume_molar": 24.20845488551013,
"formula_full": "Li1 Ac3",
"formula_reduced": "LiAc3",
"formula_anonymous": "AB3",
"energy": -13.60524398,
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"energy_above_hull": null,
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"energy_uncorrected": -13.60524398,
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"updated_at": "2021-11-28T01:35:08.938000Z",
"spacegroup": 221
},
{
"id": "mp-670",
"created_at": "2022-09-04T14:41:07.539620Z",
"structure_string": "Nb2 Co4\n1.0\n0.000000 3.371360 3.371360\n3.371360 0.000000 3.371360\n3.371360 3.371360 0.000000\nNb Co\n2 4\ndirect\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n",
"nsites": 6,
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"elements": [
"Nb",
"Co"
],
"chemical_system": "Co-Nb",
"density": 9.133730881582155,
"density_atomic": 0.07828992291346039,
"volume": 76.63821570794292,
"volume_molar": 7.692102043141255,
"formula_full": "Nb2 Co4",
"formula_reduced": "NbCo2",
"formula_anonymous": "AB2",
"energy": -49.5019578,
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"updated_at": "2021-11-28T01:35:09.710000Z",
"spacegroup": 227
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{
"id": "mp-1218948",
"created_at": "2022-09-04T14:41:08.122025Z",
"structure_string": "Sn2 P2\n1.0\n2.088154 -3.616789 0.000000\n2.088154 3.616789 0.000000\n0.000000 0.000000 6.877154\nSn P\n2 2\ndirect\n0.333333 0.666667 0.666112 Sn\n0.666667 0.333333 0.333888 Sn\n0.000000 0.000000 0.840907 P\n0.000000 0.000000 0.159093 P\n",
"nsites": 4,
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"elements": [
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"density": 4.785522252094972,
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"volume": 103.8782065334021,
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"formula_full": "Sn2 P2",
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"updated_at": "2021-11-28T01:35:16.383000Z",
"spacegroup": 164
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{
"id": "mp-752616",
"created_at": "2022-09-04T14:41:03.311643Z",
"structure_string": "Mn6 F16\n1.0\n5.619027 3.220999 0.000000\n-5.619027 3.220999 0.000000\n0.000000 0.111878 9.283031\nMn F\n6 16\ndirect\n0.833240 0.166630 0.247991 Mn\n0.333836 0.167059 0.248361 Mn\n0.167059 0.333836 0.748361 Mn\n0.833428 0.666103 0.247245 Mn\n0.666103 0.833428 0.747245 Mn\n0.166630 0.833240 0.747991 Mn\n0.002620 0.014919 0.629265 F\n0.014919 0.002620 0.129265 F\n0.879308 0.173148 0.849589 F\n0.534662 0.048073 0.148866 F\n0.286400 0.132441 0.846321 F\n0.960752 0.457791 0.148184 F\n0.651540 0.330920 0.367661 F\n0.493523 0.453318 0.145768 F\n0.874839 0.705699 0.848182 F\n0.132441 0.286400 0.346321 F\n0.453318 0.493523 0.645768 F\n0.330920 0.651540 0.867661 F\n0.048073 0.534662 0.648866 F\n0.705699 0.874839 0.348182 F\n0.457791 0.960752 0.648184 F\n0.173148 0.879308 0.349589 F\n",
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{
"id": "mp-1211180",
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"structure_string": "Li8 Pt2\n1.0\n-4.783790 -4.783790 0.000000\n-4.783790 0.000000 -4.783790\n0.000000 -4.783790 -4.783790\nLi Pt\n8 2\ndirect\n0.608081 0.608081 0.608081 Li\n0.175756 0.608081 0.608081 Li\n0.608081 0.175756 0.608081 Li\n0.574244 0.141919 0.141919 Li\n0.141919 0.141919 0.141919 Li\n0.608081 0.608081 0.175756 Li\n0.141919 0.574244 0.141919 Li\n0.141919 0.141919 0.574244 Li\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
"id": "mp-1185595",
"created_at": "2022-09-04T14:41:07.614787Z",
"structure_string": "Lu1 Mg149\n1.0\n13.864598 -8.004733 0.000000\n-0.000000 16.009465 -0.000000\n0.000000 0.000000 15.644167\nLu Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Lu\n0.599948 0.199896 0.000000 Mg\n0.400950 0.200475 0.000000 Mg\n0.799525 0.200475 0.000000 Mg\n0.201261 0.203626 0.000000 Mg\n0.002364 0.203626 0.000000 Mg\n0.000129 0.399973 0.000000 Mg\n0.399845 0.399973 0.000000 Mg\n0.800104 0.400052 0.000000 Mg\n0.599948 0.400052 0.000000 Mg\n0.201283 0.402566 0.000000 Mg\n0.799525 0.599050 0.000000 Mg\n0.200343 0.600172 0.000000 Mg\n0.399828 0.600172 0.000000 Mg\n0.000129 0.600156 0.000000 Mg\n0.600027 0.600156 0.000000 Mg\n0.201283 0.798717 0.000000 Mg\n0.597434 0.798717 0.000000 Mg\n0.002364 0.798738 0.000000 Mg\n0.796374 0.798738 0.000000 Mg\n0.399828 0.799657 0.000000 Mg\n0.201261 0.997635 0.000000 Mg\n0.796374 0.997636 0.000000 Mg\n0.600027 0.999871 0.000000 Mg\n0.399845 0.999872 0.000000 Mg\n0.867846 0.132154 0.165014 Mg\n0.264309 0.132154 0.165014 Mg\n0.867846 0.735692 0.165014 Mg\n0.666667 0.333333 0.166191 Mg\n0.667216 0.132950 0.166510 Mg\n0.465734 0.132950 0.166510 Mg\n0.465734 0.332784 0.166510 Mg\n0.867050 0.332784 0.166510 Mg\n0.667216 0.534266 0.166510 Mg\n0.867050 0.534266 0.166510 Mg\n0.066660 0.533330 0.167132 Mg\n0.466670 0.533331 0.167132 Mg\n0.466670 0.933339 0.167132 Mg\n0.267054 0.534109 0.167295 Mg\n0.465891 0.732946 0.167295 Mg\n0.267054 0.732946 0.167295 Mg\n0.067771 0.335213 0.167486 Mg\n0.267442 0.335213 0.167486 Mg\n0.067771 0.732558 0.167486 Mg\n0.664787 0.732558 0.167486 Mg\n0.664787 0.932229 0.167486 Mg\n0.267442 0.932229 0.167486 Mg\n0.067536 0.135073 0.168676 Mg\n0.864927 0.932464 0.168676 Mg\n0.067536 0.932464 0.168676 Mg\n0.600011 0.200023 0.332857 Mg\n0.600011 0.399989 0.332857 Mg\n0.799977 0.399989 0.332857 Mg\n0.800108 0.199892 0.332922 Mg\n0.399785 0.199892 0.332922 Mg\n0.800108 0.600215 0.332922 Mg\n0.000011 0.200362 0.333330 Mg\n0.200351 0.200362 0.333330 Mg\n0.000011 0.799649 0.333330 Mg\n0.799638 0.799649 0.333330 Mg\n0.200351 0.999989 0.333330 Mg\n0.799638 0.999989 0.333330 Mg\n0.599837 0.000179 0.333649 Mg\n0.400341 0.000179 0.333649 Mg\n0.999821 0.400162 0.333649 Mg\n0.400341 0.400163 0.333649 Mg\n0.999821 0.599659 0.333649 Mg\n0.599837 0.599659 0.333649 Mg\n0.199881 0.599940 0.333708 Mg\n0.400060 0.599941 0.333708 Mg\n0.400060 0.800119 0.333708 Mg\n0.200210 0.400420 0.334035 Mg\n0.200210 0.799790 0.334035 Mg\n0.599580 0.799790 0.334035 Mg\n0.000000 0.000000 0.334573 Mg\n0.866528 0.133472 0.500000 Mg\n0.266943 0.133472 0.500000 Mg\n0.066774 0.133548 0.500000 Mg\n0.467005 0.134032 0.500000 Mg\n0.667027 0.134032 0.500000 Mg\n0.467005 0.332973 0.500000 Mg\n0.865968 0.332973 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266771 0.333493 0.500000 Mg\n0.066722 0.333493 0.500000 Mg\n0.667027 0.532995 0.500000 Mg\n0.865968 0.532995 0.500000 Mg\n0.066193 0.533096 0.500000 Mg\n0.466904 0.533096 0.500000 Mg\n0.266729 0.533457 0.500000 Mg\n0.866528 0.733057 0.500000 Mg\n0.666507 0.733228 0.500000 Mg\n0.066722 0.733229 0.500000 Mg\n0.466543 0.733271 0.500000 Mg\n0.266729 0.733271 0.500000 Mg\n0.866451 0.933226 0.500000 Mg\n0.066774 0.933226 0.500000 Mg\n0.266771 0.933278 0.500000 Mg\n0.666507 0.933278 0.500000 Mg\n0.466904 0.933808 0.500000 Mg\n0.000000 0.000000 0.665426 Mg\n0.200210 0.400420 0.665965 Mg\n0.200210 0.799790 0.665965 Mg\n0.599580 0.799790 0.665965 Mg\n0.199881 0.599940 0.666293 Mg\n0.400060 0.599941 0.666293 Mg\n0.400060 0.800119 0.666293 Mg\n0.599837 0.000179 0.666352 Mg\n0.400341 0.000179 0.666352 Mg\n0.999821 0.400162 0.666352 Mg\n0.400341 0.400163 0.666352 Mg\n0.999821 0.599659 0.666352 Mg\n0.599837 0.599659 0.666352 Mg\n0.000011 0.200362 0.666671 Mg\n0.200351 0.200362 0.666671 Mg\n0.000011 0.799649 0.666671 Mg\n0.799638 0.799649 0.666671 Mg\n0.200351 0.999989 0.666671 Mg\n0.799638 0.999989 0.666671 Mg\n0.800108 0.199892 0.667078 Mg\n0.399785 0.199892 0.667078 Mg\n0.800108 0.600215 0.667078 Mg\n0.600011 0.200023 0.667142 Mg\n0.600011 0.399989 0.667142 Mg\n0.799977 0.399989 0.667142 Mg\n0.067536 0.135073 0.831324 Mg\n0.864927 0.932464 0.831324 Mg\n0.067536 0.932464 0.831324 Mg\n0.067771 0.335213 0.832514 Mg\n0.267442 0.335213 0.832514 Mg\n0.067771 0.732558 0.832514 Mg\n0.664787 0.732558 0.832514 Mg\n0.664787 0.932229 0.832514 Mg\n0.267442 0.932229 0.832514 Mg\n0.267054 0.534109 0.832705 Mg\n0.465891 0.732946 0.832705 Mg\n0.267054 0.732946 0.832705 Mg\n0.066660 0.533330 0.832868 Mg\n0.466670 0.533331 0.832868 Mg\n0.466670 0.933339 0.832868 Mg\n0.667216 0.132950 0.833490 Mg\n0.465734 0.132950 0.833490 Mg\n0.465734 0.332784 0.833490 Mg\n0.867050 0.332784 0.833490 Mg\n0.667216 0.534266 0.833490 Mg\n0.867050 0.534266 0.833490 Mg\n0.666667 0.333333 0.833809 Mg\n0.867846 0.132154 0.834985 Mg\n0.264309 0.132154 0.834985 Mg\n0.867846 0.735692 0.834985 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 1.8154566815378013,
"density_atomic": 0.04319711223524207,
"volume": 3472.4543433165773,
"volume_molar": 13.941072558750527,
"formula_full": "Lu1 Mg149",
"formula_reduced": "LuMg149",
"formula_anonymous": "AB149",
"energy": -246.86640624,
"energy_per_atom": -1.6457760416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.86640624,
"band_gap": 0.3246000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.763000Z",
"spacegroup": 187
},
{
"id": "mp-29621",
"created_at": "2022-09-04T14:41:08.136077Z",
"structure_string": "Ba10 Bi6\n1.0\n5.154205 -8.927345 0.000000\n5.154205 8.927345 0.000000\n0.000000 0.000000 8.012167\nBa Bi\n10 6\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.500000 Ba\n0.745587 0.000000 0.250000 Ba\n0.745587 0.745587 0.750000 Ba\n0.000000 0.254413 0.750000 Ba\n0.000000 0.745587 0.250000 Ba\n0.254413 0.254413 0.250000 Ba\n0.254413 0.000000 0.750000 Ba\n0.391616 0.000000 0.250000 Bi\n0.391616 0.391616 0.750000 Bi\n0.000000 0.608384 0.750000 Bi\n0.000000 0.391616 0.250000 Bi\n0.608384 0.608384 0.250000 Bi\n0.608384 0.000000 0.750000 Bi\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ba",
"Bi"
],
"chemical_system": "Ba-Bi",
"density": 5.916574933932109,
"density_atomic": 0.02169981282032362,
"volume": 737.3335490255802,
"volume_molar": 27.752040120640032,
"formula_full": "Ba10 Bi6",
"formula_reduced": "Ba5Bi3",
"formula_anonymous": "A3B5",
"energy": -56.85806922,
"energy_per_atom": -3.55362932625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.85806922,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.0269913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.809000Z",
"spacegroup": 193
}
]
}