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{
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"results": [
{
"id": "mp-9666",
"created_at": "2022-09-04T14:44:14.328431Z",
"structure_string": "K4 Na2 Ga2 P4\n1.0\n-3.218870 3.327565 7.317645\n3.218870 -3.327565 7.317645\n3.218870 3.327565 -7.317645\nK Na Ga P\n4 2 2 4\ndirect\n0.072082 0.325350 0.746732 K\n0.927918 0.674650 0.253268 K\n0.421382 0.174650 0.246732 K\n0.578618 0.825350 0.753268 K\n0.000000 0.250000 0.250000 Na\n0.000000 0.750000 0.750000 Na\n0.500000 0.750000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.790952 0.091921 0.699030 P\n0.209048 0.908079 0.300970 P\n0.607109 0.408079 0.199030 P\n0.392891 0.591921 0.800970 P\n",
"nsites": 12,
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],
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"volume": 313.5171575453764,
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"formula_full": "K4 Na2 Ga2 P4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 72
},
{
"id": "mp-561255",
"created_at": "2022-09-04T14:44:14.638849Z",
"structure_string": "Zn2 Bi12 P4 O28 F4\n1.0\n2.851148 8.502479 0.000000\n-2.851148 8.502479 0.000000\n0.000000 5.482873 15.991370\nZn Bi P O F\n2 12 4 28 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.269744 0.139535 0.828532 Bi\n0.860465 0.730256 0.671468 Bi\n0.455160 0.672215 0.330322 Bi\n0.730256 0.860465 0.171468 Bi\n0.139535 0.269744 0.328532 Bi\n0.973357 0.821401 0.825041 Bi\n0.672215 0.455160 0.830322 Bi\n0.327785 0.544840 0.169678 Bi\n0.544840 0.327785 0.669678 Bi\n0.178599 0.026643 0.674959 Bi\n0.026643 0.178599 0.174959 Bi\n0.821401 0.973357 0.325041 Bi\n0.388738 0.356569 0.990710 P\n0.611262 0.643431 0.009290 P\n0.643431 0.611262 0.509290 P\n0.356569 0.388738 0.490710 P\n0.343428 0.832992 0.051171 O\n0.868939 0.472823 0.242710 O\n0.624211 0.228040 0.454631 O\n0.635563 0.688204 0.913416 O\n0.967920 0.893575 0.111901 O\n0.131061 0.527177 0.757290 O\n0.815782 0.184218 0.750000 O\n0.228040 0.624211 0.954631 O\n0.364437 0.311796 0.086584 O\n0.641610 0.021748 0.759366 O\n0.032080 0.106425 0.888099 O\n0.375789 0.771960 0.545369 O\n0.472823 0.868939 0.742710 O\n0.688204 0.635563 0.413416 O\n0.527177 0.131061 0.257290 O\n0.167008 0.656572 0.448829 O\n0.978252 0.358390 0.740634 O\n0.771960 0.375789 0.045369 O\n0.893575 0.967920 0.611901 O\n0.832992 0.343428 0.551171 O\n0.656572 0.167008 0.948829 O\n0.021748 0.641610 0.259366 O\n0.106425 0.032080 0.388099 O\n0.358390 0.978252 0.240634 O\n0.184218 0.815782 0.250000 O\n0.298762 0.701238 0.750000 O\n0.311796 0.364437 0.586584 O\n0.701238 0.298762 0.250000 O\n0.691275 0.727218 0.537367 F\n0.727218 0.691275 0.037367 F\n0.272782 0.308725 0.962633 F\n0.308725 0.272782 0.462633 F\n",
"nsites": 50,
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"elements": [
"Zn",
"Bi",
"P",
"O",
"F"
],
"chemical_system": "Bi-F-O-P-Zn",
"density": 7.038753325735663,
"density_atomic": 0.0644894996160216,
"volume": 775.3200179518548,
"volume_molar": 9.338172564303592,
"formula_full": "Zn2 Bi12 P4 O28 F4",
"formula_reduced": "ZnBi6P2(O7F)2",
"formula_anonymous": "AB2C2D6E14",
"energy": -322.02518586,
"energy_per_atom": -6.4405037172,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.137000Z",
"spacegroup": 15
},
{
"id": "mp-22005",
"created_at": "2022-09-04T14:44:14.669872Z",
"structure_string": "V8 Pb8 O28\n1.0\n7.362189 0.000000 0.000000\n0.000000 7.244620 0.000000\n0.000000 4.099694 13.132922\nV Pb O\n8 8 28\ndirect\n0.175126 0.615000 0.584604 V\n0.675126 0.385000 0.915396 V\n0.824874 0.385000 0.415396 V\n0.324874 0.615000 0.084604 V\n0.433525 0.793632 0.388813 V\n0.933525 0.206368 0.111187 V\n0.566475 0.206368 0.611187 V\n0.066475 0.793632 0.888813 V\n0.331908 0.325343 0.343576 Pb\n0.831908 0.674657 0.156424 Pb\n0.668092 0.674657 0.656424 Pb\n0.168092 0.325343 0.843576 Pb\n0.103727 0.048737 0.630545 Pb\n0.603727 0.951263 0.869455 Pb\n0.896273 0.951263 0.369455 Pb\n0.396273 0.048737 0.130545 Pb\n0.404638 0.392328 0.157140 O\n0.904638 0.607672 0.342860 O\n0.595362 0.607672 0.842860 O\n0.095362 0.392328 0.657140 O\n0.676077 0.288368 0.348143 O\n0.176077 0.711632 0.151857 O\n0.323923 0.711632 0.651857 O\n0.823923 0.288368 0.848143 O\n0.003777 0.219563 0.450582 O\n0.503777 0.780437 0.049418 O\n0.996223 0.780437 0.549418 O\n0.496223 0.219563 0.950582 O\n0.790253 0.398648 0.030252 O\n0.290253 0.601352 0.469748 O\n0.209747 0.601352 0.969748 O\n0.709747 0.398648 0.530252 O\n0.384220 0.157446 0.543095 O\n0.884220 0.842554 0.956905 O\n0.615780 0.842554 0.456905 O\n0.115780 0.157446 0.043095 O\n0.192686 0.003921 0.834321 O\n0.692686 0.996079 0.665679 O\n0.807314 0.996079 0.165679 O\n0.307314 0.003921 0.334321 O\n0.491213 0.282415 0.708670 O\n0.991213 0.717585 0.791330 O\n0.508787 0.717585 0.291330 O\n0.008787 0.282415 0.208670 O\n",
"nsites": 44,
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"elements": [
"V",
"Pb",
"O"
],
"chemical_system": "O-Pb-V",
"density": 5.957685268707236,
"density_atomic": 0.06281577738221514,
"volume": 700.4609643254626,
"volume_molar": 9.586987554666532,
"formula_full": "V8 Pb8 O28",
"formula_reduced": "V2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy": -335.29831023,
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"updated_at": "2021-11-28T01:36:26.800000Z",
"spacegroup": 14
},
{
"id": "mp-1187216",
"created_at": "2022-09-04T14:44:14.823361Z",
"structure_string": "Sr1 Hg2 Pb1\n1.0\n0.000000 3.877044 3.877044\n3.877044 0.000000 3.877044\n3.877044 3.877044 0.000000\nSr Hg Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Hg",
"Pb"
],
"chemical_system": "Hg-Pb-Sr",
"density": 9.915763321317822,
"density_atomic": 0.034318461197963765,
"volume": 116.55534252909142,
"volume_molar": 17.547816976005073,
"formula_full": "Sr1 Hg2 Pb1",
"formula_reduced": "SrHg2Pb",
"formula_anonymous": "ABC2",
"energy": -7.63954634,
"energy_per_atom": -1.909886585,
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"energy_uncorrected": -7.63954634,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.821000Z",
"spacegroup": 225
},
{
"id": "mp-1224252",
"created_at": "2022-09-04T14:44:15.503958Z",
"structure_string": "Na34 Cd6 Ga92 Cu7\n1.0\n-8.356339 4.824535 11.997717\n0.000000 -9.649069 11.997717\n8.356350 4.824541 11.997724\nNa Cd Ga Cu\n34 6 92 7\ndirect\n0.138817 0.138817 0.138839 Na\n0.860137 0.860137 0.860120 Na\n0.387456 0.757718 0.387453 Na\n0.757718 0.387456 0.387453 Na\n0.387452 0.387452 0.757738 Na\n0.611741 0.244656 0.611742 Na\n0.244656 0.611741 0.611742 Na\n0.611752 0.611752 0.244651 Na\n0.390609 0.997996 0.390605 Na\n0.997996 0.390609 0.390605 Na\n0.390636 0.390636 0.997989 Na\n0.609006 0.002575 0.608997 Na\n0.002575 0.609006 0.608997 Na\n0.608997 0.608997 0.002575 Na\n0.878565 0.215117 0.215113 Na\n0.215124 0.215124 0.878567 Na\n0.215117 0.878565 0.215113 Na\n0.120042 0.784407 0.784400 Na\n0.784394 0.784394 0.120037 Na\n0.784407 0.120042 0.784400 Na\n0.337808 0.002444 0.797897 Na\n0.002441 0.797906 0.337803 Na\n0.797904 0.337812 0.002435 Na\n0.002444 0.337808 0.797897 Na\n0.337812 0.797904 0.002435 Na\n0.797906 0.002441 0.337803 Na\n0.662610 0.997493 0.203099 Na\n0.997489 0.203105 0.662606 Na\n0.203103 0.662607 0.997492 Na\n0.997493 0.662610 0.203099 Na\n0.662607 0.203103 0.997492 Na\n0.203105 0.997489 0.662606 Na\n0.241300 0.241300 0.241230 Na\n0.758602 0.758602 0.758691 Na\n0.353588 0.000158 0.186847 Cd\n0.000157 0.186854 0.353585 Cd\n0.186848 0.353587 0.000158 Cd\n0.000158 0.353588 0.186847 Cd\n0.353587 0.186848 0.000158 Cd\n0.186854 0.000157 0.353585 Cd\n0.832712 0.995201 0.995195 Ga\n0.995202 0.995202 0.832705 Ga\n0.995201 0.832712 0.995195 Ga\n0.167570 0.003465 0.003462 Ga\n0.003464 0.003464 0.167567 Ga\n0.003465 0.167570 0.003462 Ga\n0.205020 0.679154 0.205012 Ga\n0.679154 0.205020 0.205012 Ga\n0.205020 0.205020 0.679146 Ga\n0.796163 0.322314 0.796158 Ga\n0.322314 0.796163 0.796158 Ga\n0.796163 0.796163 0.322308 Ga\n0.495192 0.102409 0.102405 Ga\n0.102412 0.102412 0.495182 Ga\n0.102409 0.495192 0.102405 Ga\n0.515662 0.894025 0.894019 Ga\n0.894023 0.894023 0.515661 Ga\n0.894025 0.515662 0.894019 Ga\n0.491414 0.226831 0.491416 Ga\n0.226831 0.491414 0.491416 Ga\n0.491433 0.491433 0.226825 Ga\n0.507323 0.773221 0.507325 Ga\n0.773221 0.507323 0.507325 Ga\n0.507317 0.507317 0.773240 Ga\n0.381868 0.208908 0.381860 Ga\n0.208908 0.381868 0.381860 Ga\n0.381868 0.381868 0.208889 Ga\n0.616066 0.792540 0.616060 Ga\n0.792540 0.616066 0.616060 Ga\n0.616061 0.616061 0.792548 Ga\n0.498208 0.201888 0.201890 Ga\n0.201893 0.201893 0.498197 Ga\n0.201888 0.498208 0.201890 Ga\n0.502696 0.797990 0.797981 Ga\n0.797985 0.797985 0.502694 Ga\n0.797990 0.502696 0.797981 Ga\n0.840232 0.099838 0.099832 Ga\n0.099840 0.099840 0.840227 Ga\n0.099838 0.840232 0.099832 Ga\n0.157845 0.898587 0.898583 Ga\n0.898585 0.898585 0.157836 Ga\n0.898587 0.157845 0.898583 Ga\n0.383619 0.383619 0.383607 Ga\n0.615672 0.615672 0.615701 Ga\n0.383965 0.675310 0.214836 Ga\n0.675317 0.214818 0.383963 Ga\n0.214851 0.383970 0.675300 Ga\n0.675310 0.383965 0.214836 Ga\n0.383970 0.214851 0.675300 Ga\n0.214818 0.675317 0.383963 Ga\n0.618512 0.324657 0.784174 Ga\n0.324665 0.784167 0.618508 Ga\n0.784176 0.618512 0.324660 Ga\n0.324657 0.618512 0.784174 Ga\n0.618512 0.784176 0.324660 Ga\n0.784167 0.324665 0.618508 Ga\n0.375585 0.575284 0.098666 Ga\n0.575286 0.098664 0.375582 Ga\n0.098670 0.375582 0.575282 Ga\n0.575284 0.375585 0.098666 Ga\n0.375582 0.098670 0.575282 Ga\n0.098664 0.575286 0.375582 Ga\n0.624203 0.425430 0.902569 Ga\n0.425436 0.902570 0.624191 Ga\n0.902569 0.624198 0.425432 Ga\n0.425430 0.624203 0.902569 Ga\n0.624198 0.902569 0.425432 Ga\n0.902570 0.425436 0.624191 Ga\n0.455745 0.828091 0.106667 Ga\n0.828098 0.106667 0.455742 Ga\n0.106676 0.455742 0.828083 Ga\n0.828091 0.455745 0.106667 Ga\n0.455742 0.106676 0.828083 Ga\n0.106667 0.828098 0.455742 Ga\n0.552778 0.167804 0.889544 Ga\n0.167809 0.889542 0.552776 Ga\n0.889545 0.552779 0.167803 Ga\n0.167804 0.552778 0.889544 Ga\n0.552779 0.889545 0.167803 Ga\n0.889542 0.167809 0.552776 Ga\n0.665544 0.992922 0.992915 Ga\n0.992923 0.992923 0.665537 Ga\n0.992922 0.665544 0.992915 Ga\n0.337909 0.004185 0.004181 Ga\n0.004183 0.004183 0.337908 Ga\n0.004185 0.337909 0.004181 Ga\n0.650412 0.993919 0.815563 Ga\n0.993919 0.815571 0.650405 Ga\n0.815573 0.650411 0.993910 Ga\n0.993919 0.650412 0.815563 Ga\n0.650411 0.815573 0.993910 Ga\n0.815571 0.993919 0.650405 Ga\n0.391658 0.550731 0.391697 Cu\n0.550731 0.391658 0.391697 Cu\n0.391593 0.391593 0.551097 Cu\n0.608413 0.448204 0.608435 Cu\n0.448204 0.608413 0.608435 Cu\n0.608440 0.608440 0.448245 Cu\n0.499904 0.499904 0.499815 Cu\n",
"nsites": 139,
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"elements": [
"Na",
"Cd",
"Ga",
"Cu"
],
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"density": 4.757878742906391,
"density_atomic": 0.04789531064336025,
"volume": 2902.163032932946,
"volume_molar": 12.573549850928575,
"formula_full": "Na34 Cd6 Ga92 Cu7",
"formula_reduced": "Na34Cd6Ga92Cu7",
"formula_anonymous": "A6B7C34D92",
"energy": -375.92380906,
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"total_magnetization": 3.3e-06,
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"updated_at": "2021-11-28T01:36:39.209000Z",
"spacegroup": 160
},
{
"id": "mp-4513",
"created_at": "2022-09-04T14:44:16.852510Z",
"structure_string": "Ho2 Ga8 Co1\n1.0\n4.231258 0.000000 0.000000\n0.000000 4.231258 0.000000\n0.000000 0.000000 11.101436\nHo Ga Co\n2 8 1\ndirect\n0.000000 0.000000 0.694265 Ho\n0.000000 0.000000 0.305735 Ho\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.883380 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.500000 0.883380 Ga\n0.500000 0.500000 0.303939 Ga\n0.500000 0.500000 0.696061 Ga\n0.000000 0.500000 0.116620 Ga\n0.500000 0.000000 0.116620 Ga\n0.000000 0.000000 0.000000 Co\n",
"nsites": 11,
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"elements": [
"Ho",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Ho",
"density": 7.908374998454857,
"density_atomic": 0.055344505488045856,
"volume": 198.7550508040215,
"volume_molar": 10.881189933661533,
"formula_full": "Ho2 Ga8 Co1",
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"formula_anonymous": "AB2C8",
"energy": -45.83389075000001,
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"updated_at": "2021-11-28T01:36:38.211000Z",
"spacegroup": 123
},
{
"id": "mp-13146",
"created_at": "2022-09-04T14:44:16.871535Z",
"structure_string": "Ca3 N2\n1.0\n1.927189 -3.337989 0.000000\n1.927189 3.337989 0.000000\n0.000000 0.000000 6.932804\nCa N\n3 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.333961 Ca\n0.333333 0.666667 0.666039 Ca\n0.666667 0.333333 0.771162 N\n0.333333 0.666667 0.228838 N\n",
"nsites": 5,
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"elements": [
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"N"
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"formula_full": "Ca3 N2",
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"energy": -26.8921075,
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{
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