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{
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"results": [
{
"id": "mp-1112512",
"created_at": "2022-09-04T14:48:11.557185Z",
"structure_string": "Cs2 Rb1 Sb1 I6\n1.0\n0.000000 6.524551 6.524551\n6.524551 0.000000 6.524551\n6.524551 6.524551 0.000000\nCs Rb Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.767724 0.232276 0.232276 I\n0.232276 0.232276 0.767724 I\n0.232276 0.767724 0.767724 I\n0.232276 0.767724 0.232276 I\n0.767724 0.232276 0.767724 I\n0.767724 0.767724 0.232276 I\n",
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{
"id": "mp-1193346",
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"structure_string": "Zr16 Co8 N4\n1.0\n0.000000 6.099517 6.099517\n6.099517 0.000000 6.099517\n6.099517 6.099517 0.000000\nZr Co N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.815028 0.815028 0.184972 Zr\n0.184972 0.184972 0.815028 Zr\n0.815028 0.184972 0.815028 Zr\n0.184972 0.815028 0.184972 Zr\n0.184972 0.815028 0.815028 Zr\n0.815028 0.184972 0.184972 Zr\n0.434972 0.434972 0.065028 Zr\n0.065028 0.065028 0.434972 Zr\n0.434972 0.065028 0.434972 Zr\n0.065028 0.434972 0.065028 Zr\n0.065028 0.434972 0.434972 Zr\n0.434972 0.065028 0.065028 Zr\n0.763042 0.412319 0.412319 Co\n0.412319 0.763042 0.412319 Co\n0.412319 0.412319 0.763042 Co\n0.412319 0.412319 0.412319 Co\n0.486958 0.837681 0.837681 Co\n0.837681 0.486958 0.837681 Co\n0.837681 0.837681 0.486958 Co\n0.837681 0.837681 0.837681 Co\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
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"elements": [
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"Co",
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],
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"density_atomic": 0.06169382503592831,
"volume": 453.854173958152,
"volume_molar": 9.761334714605422,
"formula_full": "Zr16 Co8 N4",
"formula_reduced": "Zr4Co2N",
"formula_anonymous": "AB2C4",
"energy": -248.29951476,
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"updated_at": "2021-11-28T01:38:32.995000Z",
"spacegroup": 227
},
{
"id": "mp-1190648",
"created_at": "2022-09-04T14:48:09.351732Z",
"structure_string": "Y6 Mn2 Al2 S14\n1.0\n4.852705 -8.405131 0.000000\n4.852705 8.405131 0.000000\n0.000000 0.000000 6.130002\nY Mn Al S\n6 2 2 14\ndirect\n0.766813 0.144537 0.735105 Y\n0.377724 0.233187 0.735105 Y\n0.855463 0.622276 0.735105 Y\n0.233187 0.855463 0.235105 Y\n0.622276 0.766813 0.235105 Y\n0.144537 0.377724 0.235105 Y\n0.000000 0.000000 0.528494 Mn\n0.000000 0.000000 0.028494 Mn\n0.666667 0.333333 0.160641 Al\n0.333333 0.666667 0.660641 Al\n0.855561 0.099569 0.311356 S\n0.244007 0.144439 0.311356 S\n0.900431 0.755993 0.311356 S\n0.144439 0.900431 0.811356 S\n0.755993 0.855561 0.811356 S\n0.099569 0.244007 0.811356 S\n0.905616 0.422146 0.002742 S\n0.516530 0.094384 0.002742 S\n0.577854 0.483470 0.002742 S\n0.094384 0.577854 0.502742 S\n0.483470 0.905616 0.502742 S\n0.422146 0.516530 0.502742 S\n0.666667 0.333333 0.527307 S\n0.333333 0.666667 0.027307 S\n",
"nsites": 24,
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"formula_full": "Y6 Mn2 Al2 S14",
"formula_reduced": "Y3MnAlS7",
"formula_anonymous": "ABC3D7",
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"spacegroup": 173
},
{
"id": "mp-1026447",
"created_at": "2022-09-04T14:48:09.359234Z",
"structure_string": "Mg14 Cd1 Ga1\n1.0\n6.305457 0.000000 0.000000\n-3.152728 5.460685 -0.000000\n0.000000 0.000000 10.353597\nMg Cd Ga\n14 1 1\ndirect\n0.166120 0.833059 0.125000 Mg\n0.166572 0.833286 0.625000 Mg\n0.666941 0.333880 0.125000 Mg\n0.666714 0.333428 0.625000 Mg\n0.666941 0.833059 0.125000 Mg\n0.666714 0.833286 0.625000 Mg\n0.332693 0.167307 0.375125 Mg\n0.332693 0.167307 0.874875 Mg\n0.332693 0.665388 0.375125 Mg\n0.332693 0.665388 0.874875 Mg\n0.834612 0.167307 0.375125 Mg\n0.834612 0.167307 0.874875 Mg\n0.833333 0.666667 0.374617 Mg\n0.833333 0.666667 0.875383 Mg\n0.166667 0.333333 0.125000 Cd\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cd-Ga-Mg",
"density": 2.4333279306228013,
"density_atomic": 0.044881259158855075,
"volume": 356.49623695647136,
"volume_molar": 13.417940746013654,
"formula_full": "Mg14 Cd1 Ga1",
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"formula_anonymous": "ABC14",
"energy": -26.93851555,
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"updated_at": "2021-11-28T01:38:35.717000Z",
"spacegroup": 187
},
{
"id": "mp-775",
"created_at": "2022-09-04T14:48:09.363514Z",
"structure_string": "Er20 Si16\n1.0\n7.599294 0.000000 0.000000\n0.000000 7.420212 0.000000\n0.000000 0.877992 14.430469\nEr Si\n20 16\ndirect\n0.822276 0.326949 0.377534 Er\n0.322276 0.173051 0.622466 Er\n0.177724 0.673051 0.622466 Er\n0.677724 0.826949 0.377534 Er\n0.665761 0.855143 0.120377 Er\n0.165761 0.644857 0.879623 Er\n0.334239 0.144857 0.879623 Er\n0.834239 0.355143 0.120377 Er\n0.683358 0.522323 0.600893 Er\n0.183358 0.977677 0.399107 Er\n0.316642 0.477677 0.399107 Er\n0.816642 0.022323 0.600893 Er\n0.680547 0.495418 0.900643 Er\n0.180547 0.004582 0.099357 Er\n0.319453 0.504582 0.099357 Er\n0.819453 0.995418 0.900643 Er\n0.504931 0.825973 0.753893 Er\n0.004931 0.674027 0.246107 Er\n0.495069 0.174027 0.246107 Er\n0.995069 0.325973 0.753893 Er\n0.971958 0.647241 0.458853 Si\n0.471958 0.852759 0.541147 Si\n0.028042 0.352759 0.541147 Si\n0.528042 0.147241 0.458853 Si\n0.964994 0.703136 0.041708 Si\n0.464994 0.796864 0.958292 Si\n0.035006 0.296864 0.958292 Si\n0.535006 0.203136 0.041708 Si\n0.869347 0.710770 0.748087 Si\n0.369347 0.789230 0.251913 Si\n0.130653 0.289230 0.251913 Si\n0.630653 0.210770 0.748087 Si\n0.392309 0.454707 0.748009 Si\n0.892309 0.045293 0.251991 Si\n0.607691 0.545293 0.251991 Si\n0.107691 0.954707 0.748009 Si\n",
"nsites": 36,
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"elements": [
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],
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"density": 7.743532793911429,
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"volume": 813.7106617593498,
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"formula_full": "Er20 Si16",
"formula_reduced": "Er5Si4",
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"energy": -203.83102853,
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"updated_at": "2021-11-28T01:38:30.368000Z",
"spacegroup": 14
},
{
"id": "mp-867877",
"created_at": "2022-09-04T14:48:09.366272Z",
"structure_string": "Li1 Cd1 Au2\n1.0\n0.000000 3.303575 3.303575\n3.303575 0.000000 3.303575\n3.303575 3.303575 0.000000\nLi Cd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.820212349127583,
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"volume": 72.10784364775647,
"volume_molar": 10.856089608671533,
"formula_full": "Li1 Cd1 Au2",
"formula_reduced": "LiCdAu2",
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"energy": -10.86504192,
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"updated_at": "2021-11-28T01:38:25.463000Z",
"spacegroup": 225
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{
"id": "mp-1237686",
"created_at": "2022-09-04T14:48:09.368222Z",
"structure_string": "Rb8 Al4 H16 N8\n1.0\n11.602421 0.000000 0.000000\n0.000000 11.602421 0.000000\n0.000000 0.000000 5.661742\nRb Al H N\n8 4 16 8\ndirect\n0.991747 0.244573 0.404068 Rb\n0.008253 0.755427 0.404068 Rb\n0.744573 0.508253 0.404068 Rb\n0.508253 0.255427 0.595932 Rb\n0.255427 0.491747 0.404068 Rb\n0.491747 0.744573 0.595932 Rb\n0.755427 0.991747 0.595932 Rb\n0.244573 0.008253 0.595932 Rb\n0.750000 0.250000 0.000000 Al\n0.250000 0.750000 0.000000 Al\n0.750000 0.750000 0.000000 Al\n0.250000 0.250000 0.000000 Al\n0.498653 0.533228 0.201410 H\n0.501347 0.466772 0.201410 H\n0.033228 0.001347 0.201410 H\n0.001347 0.966772 0.798590 H\n0.966772 0.998653 0.201410 H\n0.998653 0.033228 0.798590 H\n0.466772 0.498653 0.798590 H\n0.533228 0.501347 0.798590 H\n0.605142 0.077306 0.124483 H\n0.394858 0.922694 0.124483 H\n0.577306 0.894858 0.124483 H\n0.894858 0.422694 0.875517 H\n0.422694 0.105142 0.124483 H\n0.105142 0.577306 0.875517 H\n0.922694 0.605142 0.875517 H\n0.077306 0.394858 0.875517 H\n0.573904 0.054673 0.955611 N\n0.426096 0.945327 0.955611 N\n0.554673 0.926096 0.955611 N\n0.926096 0.445327 0.044389 N\n0.445327 0.073904 0.955611 N\n0.073904 0.554673 0.044389 N\n0.945327 0.573904 0.044389 N\n0.054673 0.426096 0.044389 N\n",
"nsites": 36,
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"volume": 762.1620409000968,
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"formula_full": "Rb8 Al4 H16 N8",
"formula_reduced": "Rb2Al(H2N)2",
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"energy": -131.76033985,
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"updated_at": "2021-11-28T01:38:34.253000Z",
"spacegroup": 85
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{
"id": "mp-1009504",
"created_at": "2022-09-04T14:48:09.376557Z",
"structure_string": "Eu1 Zn1 Ge1\n1.0\n2.147825 -3.720141 0.000000\n2.147825 3.720141 0.000000\n0.000000 0.000000 4.463422\nEu Zn Ge\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Eu\n0.666667 0.333333 0.500000 Zn\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 3,
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"volume": 71.32737465231472,
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"formula_full": "Eu1 Zn1 Ge1",
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"updated_at": "2021-11-28T01:38:33.132000Z",
"spacegroup": 187
},
{
"id": "mp-1027832",
"created_at": "2022-09-04T14:48:09.378474Z",
"structure_string": "Li1 Mg14 Cu1\n1.0\n6.330429 -0.017152 0.000000\n-3.180069 5.508040 0.000000\n0.000000 0.000000 9.889758\nLi Mg Cu\n1 14 1\ndirect\n0.163489 0.831744 0.125000 Li\n0.168485 0.334242 0.625000 Mg\n0.169620 0.834810 0.625000 Mg\n0.671810 0.339369 0.125000 Mg\n0.665330 0.331800 0.625000 Mg\n0.671810 0.832440 0.125000 Mg\n0.665330 0.833529 0.625000 Mg\n0.325449 0.167963 0.362781 Mg\n0.325449 0.167963 0.887219 Mg\n0.325449 0.657487 0.362781 Mg\n0.325449 0.657487 0.887219 Mg\n0.842470 0.171235 0.365846 Mg\n0.842470 0.171235 0.884154 Mg\n0.835347 0.667674 0.375933 Mg\n0.835347 0.667674 0.874067 Mg\n0.166694 0.333347 0.125000 Cu\n",
"nsites": 16,
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"elements": [
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"volume": 344.2991828618875,
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"formula_full": "Li1 Mg14 Cu1",
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},
{
"id": "mp-1073015",
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"structure_string": "Mg8 Si12\n1.0\n3.955224 0.000000 0.000000\n-0.767223 5.825375 0.000000\n-1.248521 -1.554438 16.304427\nMg Si\n8 12\ndirect\n0.416303 0.959414 0.770411 Mg\n0.552460 0.005603 0.220125 Mg\n0.969086 0.972579 0.943956 Mg\n0.415311 0.693352 0.056651 Mg\n0.525030 0.496043 0.278934 Mg\n0.622748 0.497526 0.728683 Mg\n0.650559 0.813843 0.445311 Mg\n0.115232 0.528576 0.550315 Mg\n0.813280 0.468151 0.950090 Si\n0.525250 0.206898 0.053965 Si\n0.349475 0.623352 0.875366 Si\n0.057418 0.279989 0.143408 Si\n0.103040 0.808215 0.327626 Si\n0.049918 0.196025 0.663545 Si\n0.568830 0.304569 0.440598 Si\n0.513397 0.158467 0.573863 Si\n0.036500 0.209810 0.355580 Si\n0.730253 0.824023 0.621981 Si\n0.006137 0.268705 0.824343 Si\n0.979640 0.684838 0.175288 Si\n",
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"formula_full": "Mg8 Si12",
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{
"id": "mp-8896",
"created_at": "2022-09-04T14:48:09.387837Z",
"structure_string": "Sr2 B4 Rh5\n1.0\n0.000000 5.071398 5.666987\n2.795154 0.000000 5.666987\n2.795154 5.071398 0.000000\nSr B Rh\n2 4 5\ndirect\n0.855602 0.855602 0.144398 Sr\n0.144398 0.144398 0.855602 Sr\n0.793150 0.463029 0.536971 B\n0.206850 0.536971 0.463029 B\n0.536971 0.206850 0.793150 B\n0.463029 0.793150 0.206850 B\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Sr",
"B",
"Rh"
],
"chemical_system": "B-Rh-Sr",
"density": 7.576074524849927,
"density_atomic": 0.06846632820075733,
"volume": 160.662916926781,
"volume_molar": 8.795770005866018,
"formula_full": "Sr2 B4 Rh5",
"formula_reduced": "Sr2B4Rh5",
"formula_anonymous": "A2B4C5",
"energy": -73.01925068,
"energy_per_atom": -6.638113698181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.01925068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.776000Z",
"spacegroup": 69
},
{
"id": "mp-1228257",
"created_at": "2022-09-04T14:48:09.391895Z",
"structure_string": "Ba2 Y1 Cu3 Pb1 O7\n1.0\n1.941964 14.404194 0.000000\n-1.941964 14.404194 0.000000\n0.000000 0.479290 3.875644\nBa Y Cu Pb O\n2 1 3 1 7\ndirect\n0.429575 0.429575 0.569881 Ba\n0.689178 0.689178 0.318818 Ba\n0.558883 0.558883 0.440765 Y\n0.847529 0.847529 0.181762 Cu\n0.001215 0.001215 0.998014 Cu\n0.116425 0.116425 0.884509 Cu\n0.286527 0.286527 0.715130 Pb\n0.007812 0.007812 0.492025 O\n0.507972 0.507972 0.990554 O\n0.109487 0.109487 0.390505 O\n0.609265 0.609265 0.891493 O\n0.209426 0.209426 0.803378 O\n0.910575 0.910575 0.073418 O\n0.783862 0.783862 0.332039 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ba-Cu-O-Pb-Y",
"density": 6.688906378936952,
"density_atomic": 0.06456899481886194,
"volume": 216.82233151181578,
"volume_molar": 9.326675716253844,
"formula_full": "Ba2 Y1 Cu3 Pb1 O7",
"formula_reduced": "Ba2YCu3PbO7",
"formula_anonymous": "ABC2D3E7",
"energy": -90.84608066,
"energy_per_atom": -6.489005761428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.03708066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.048000Z",
"spacegroup": 8
}
]
}