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{
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"results": [
{
"id": "mp-652092",
"created_at": "2022-09-04T14:42:54.021821Z",
"structure_string": "Fe16 Pb4 C64 O64\n1.0\n19.988460 0.000000 0.000000\n0.000000 11.054337 0.000000\n0.000000 0.150157 12.056109\nFe Pb C O\n16 4 64 64\ndirect\n0.349960 0.461803 0.139776 Fe\n0.339129 0.433127 0.379539 Fe\n0.839129 0.566873 0.120461 Fe\n0.395753 0.034608 0.229529 Fe\n0.650040 0.538197 0.860224 Fe\n0.660871 0.566873 0.620461 Fe\n0.150040 0.461803 0.639776 Fe\n0.104247 0.034608 0.729529 Fe\n0.604247 0.965392 0.770471 Fe\n0.160871 0.433127 0.879539 Fe\n0.977836 0.171683 0.770445 Fe\n0.522164 0.171683 0.270445 Fe\n0.022164 0.828317 0.229555 Fe\n0.477836 0.828317 0.729555 Fe\n0.849960 0.538197 0.360224 Fe\n0.895753 0.965392 0.270471 Fe\n0.400974 0.272606 0.250128 Pb\n0.900974 0.727394 0.249872 Pb\n0.099026 0.272606 0.750128 Pb\n0.599026 0.727394 0.749872 Pb\n0.125336 0.033601 0.875448 C\n0.189173 0.607269 0.646277 C\n0.288244 0.564626 0.401705 C\n0.310827 0.607269 0.146277 C\n0.062146 0.891576 0.735560 C\n0.935720 0.486632 0.357494 C\n0.189880 0.006911 0.697559 C\n0.917277 0.485014 0.120573 C\n0.640072 0.566342 0.003374 C\n0.771277 0.675294 0.129483 C\n0.359928 0.433658 0.996626 C\n0.562146 0.108424 0.764440 C\n0.497377 0.847879 0.583798 C\n0.631364 0.630459 0.493397 C\n0.211756 0.564626 0.901705 C\n0.728723 0.675294 0.629483 C\n0.997377 0.152121 0.916202 C\n0.532648 0.207874 0.124864 C\n0.967352 0.207874 0.624864 C\n0.502623 0.152121 0.416202 C\n0.427750 0.702353 0.695420 C\n0.131364 0.369541 0.006603 C\n0.874664 0.966399 0.124552 C\n0.271277 0.324706 0.370517 C\n0.002623 0.847879 0.083798 C\n0.437854 0.891576 0.235560 C\n0.572250 0.297647 0.304580 C\n0.868636 0.630459 0.993397 C\n0.086426 0.061674 0.583953 C\n0.435720 0.513368 0.142506 C\n0.810120 0.993089 0.302441 C\n0.577907 0.043964 0.265879 C\n0.625336 0.966399 0.624552 C\n0.072250 0.702353 0.195420 C\n0.788244 0.435374 0.098295 C\n0.467352 0.792126 0.875136 C\n0.922093 0.043964 0.765879 C\n0.927750 0.297647 0.804580 C\n0.082723 0.514986 0.879427 C\n0.913574 0.938326 0.416047 C\n0.310120 0.006911 0.197559 C\n0.689173 0.392731 0.853723 C\n0.228723 0.324706 0.870517 C\n0.422093 0.956036 0.734121 C\n0.937854 0.108424 0.264440 C\n0.222962 0.366302 0.643046 C\n0.277038 0.366302 0.143046 C\n0.368636 0.369541 0.506603 C\n0.722962 0.633698 0.856954 C\n0.417277 0.514986 0.379427 C\n0.689880 0.993089 0.802441 C\n0.374664 0.033601 0.375448 C\n0.564280 0.486632 0.857494 C\n0.810827 0.392731 0.353723 C\n0.032648 0.792126 0.375136 C\n0.077907 0.956036 0.234121 C\n0.413574 0.061674 0.083953 C\n0.777038 0.633698 0.356954 C\n0.711756 0.435374 0.598295 C\n0.140072 0.433658 0.496626 C\n0.582723 0.485014 0.620573 C\n0.064280 0.513368 0.642506 C\n0.859928 0.566342 0.503374 C\n0.586426 0.938326 0.916047 C\n0.536782 0.202744 0.760153 O\n0.468452 0.562957 0.391569 O\n0.968452 0.437043 0.108431 O\n0.365809 0.418873 0.901922 O\n0.463218 0.797256 0.239847 O\n0.270655 0.251922 0.870004 O\n0.892250 0.668537 0.912282 O\n0.785923 0.297737 0.352877 O\n0.714077 0.297737 0.852877 O\n0.243759 0.650865 0.915866 O\n0.245566 0.987145 0.677261 O\n0.767035 0.702065 0.862434 O\n0.504402 0.854711 0.488219 O\n0.642420 0.972441 0.532379 O\n0.745566 0.012855 0.822739 O\n0.921367 0.925750 0.511048 O\n0.392250 0.331463 0.587718 O\n0.232965 0.297935 0.137566 O\n0.267035 0.297935 0.637566 O\n0.615871 0.965052 0.262736 O\n0.634191 0.581127 0.098078 O\n0.106657 0.621946 0.171487 O\n0.606657 0.378054 0.328513 O\n0.384129 0.034948 0.737264 O\n0.229345 0.251922 0.370004 O\n0.454892 0.764850 0.966275 O\n0.995598 0.854711 0.988219 O\n0.531548 0.437043 0.608431 O\n0.508968 0.455118 0.864205 O\n0.756241 0.349135 0.084134 O\n0.857580 0.972441 0.032379 O\n0.884129 0.965052 0.762736 O\n0.770655 0.748078 0.629996 O\n0.607750 0.668537 0.412282 O\n0.491032 0.544882 0.135795 O\n0.031548 0.562957 0.891569 O\n0.045108 0.764850 0.466275 O\n0.036782 0.797256 0.739847 O\n0.893343 0.378054 0.828513 O\n0.393343 0.621946 0.671487 O\n0.865809 0.581127 0.598078 O\n0.963218 0.202744 0.260153 O\n0.004402 0.145289 0.011781 O\n0.254434 0.987145 0.177261 O\n0.495598 0.145289 0.511781 O\n0.421367 0.074250 0.988952 O\n0.115871 0.034948 0.237264 O\n0.743759 0.349135 0.584134 O\n0.008968 0.544882 0.635795 O\n0.285923 0.702263 0.147123 O\n0.078633 0.074250 0.488952 O\n0.142420 0.027559 0.967621 O\n0.134191 0.418873 0.401922 O\n0.732965 0.702065 0.362434 O\n0.545108 0.235150 0.033725 O\n0.754434 0.012855 0.322739 O\n0.256241 0.650865 0.415866 O\n0.729345 0.748078 0.129996 O\n0.578633 0.925750 0.011048 O\n0.214077 0.702263 0.647123 O\n0.107750 0.331463 0.087718 O\n0.991032 0.455118 0.364205 O\n0.954892 0.235150 0.533725 O\n0.357580 0.027559 0.467621 O\n",
"nsites": 148,
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"elements": [
"Fe",
"Pb",
"C",
"O"
],
"chemical_system": "C-Fe-O-Pb",
"density": 2.191043873073155,
"density_atomic": 0.055557476842231224,
"volume": 2663.907873647349,
"volume_molar": 10.839478504578803,
"formula_full": "Fe16 Pb4 C64 O64",
"formula_reduced": "Fe4Pb(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1142.93992912,
"energy_per_atom": -7.722567088648648,
"energy_above_hull": null,
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"energy_uncorrected": -1062.87592912,
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"total_magnetization": 8.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.613000Z",
"spacegroup": 14
},
{
"id": "mp-1210132",
"created_at": "2022-09-04T14:42:53.927473Z",
"structure_string": "Nb6 Tl2 Cu2 Cl18\n1.0\n-9.041035 0.033600 2.493264\n-0.032544 -0.021475 -9.403584\n2.284216 -7.840771 4.627142\nNb Tl Cu Cl\n6 2 2 18\ndirect\n0.858281 0.979647 0.799422 Nb\n0.141719 0.020353 0.200578 Nb\n0.133449 0.893200 0.843091 Nb\n0.866551 0.106800 0.156909 Nb\n0.860263 0.750371 0.926564 Nb\n0.139737 0.249629 0.073436 Nb\n0.339744 0.481704 0.766998 Tl\n0.660256 0.518296 0.233002 Tl\n0.379756 0.809981 0.449887 Cu\n0.620244 0.190019 0.550113 Cu\n0.668753 0.679358 0.674679 Cl\n0.331247 0.320642 0.325321 Cl\n0.669811 0.427448 0.828328 Cl\n0.330189 0.572552 0.171672 Cl\n0.677473 0.829634 0.098668 Cl\n0.322527 0.170366 0.901332 Cl\n0.993573 0.580991 0.732853 Cl\n0.006427 0.419009 0.267147 Cl\n0.989328 0.849417 0.578353 Cl\n0.010672 0.150583 0.421647 Cl\n0.668024 0.947849 0.537973 Cl\n0.331976 0.052151 0.462027 Cl\n0.304214 0.753929 0.647040 Cl\n0.695786 0.246071 0.352960 Cl\n0.676713 0.100151 0.947304 Cl\n0.323287 0.899849 0.052696 Cl\n0.999150 0.269675 0.849097 Cl\n0.000850 0.730325 0.150903 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Nb-Tl",
"density": 4.307019247890415,
"density_atomic": 0.04194455305148984,
"volume": 667.5479403875888,
"volume_molar": 14.357384503793389,
"formula_full": "Nb6 Tl2 Cu2 Cl18",
"formula_reduced": "Nb3TlCuCl9",
"formula_anonymous": "ABC3D9",
"energy": -149.10780923,
"energy_per_atom": -5.325278901071428,
"energy_above_hull": null,
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"energy_uncorrected": -138.05580923,
"band_gap": 0.9688,
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"updated_at": "2021-11-28T01:35:52.874000Z",
"spacegroup": 2
},
{
"id": "mp-778183",
"created_at": "2022-09-04T14:42:53.930606Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.786682 0.000000 0.000000\n-0.275421 5.775266 0.000000\n-0.125435 -0.060285 15.888529\nMn O F\n12 7 17\ndirect\n0.996676 0.163791 0.592726 Mn\n0.969527 0.855458 0.756703 Mn\n0.001485 0.156637 0.917832 Mn\n0.971572 0.142485 0.253319 Mn\n0.974111 0.844740 0.411908 Mn\n0.990331 0.830975 0.091171 Mn\n0.526305 0.327685 0.410268 Mn\n0.472895 0.336415 0.073892 Mn\n0.510790 0.323552 0.739400 Mn\n0.492528 0.658319 0.912404 Mn\n0.469471 0.649060 0.582988 Mn\n0.529950 0.662742 0.254005 Mn\n0.784951 0.116777 0.696142 O\n0.793945 0.100699 0.359813 O\n0.779668 0.889503 0.867241 O\n0.777213 0.883255 0.201335 O\n0.727851 0.615554 0.356633 O\n0.265228 0.391814 0.963330 O\n0.284620 0.366791 0.638702 O\n0.784759 0.118754 0.026392 F\n0.757070 0.901259 0.532835 F\n0.733031 0.387062 0.849941 F\n0.738775 0.614294 0.688187 F\n0.733831 0.396830 0.525041 F\n0.732593 0.383248 0.184090 F\n0.725603 0.614575 0.020841 F\n0.278138 0.617398 0.799781 F\n0.238020 0.621722 0.467253 F\n0.297451 0.627428 0.146503 F\n0.265025 0.386624 0.298202 F\n0.241653 0.118080 0.814810 F\n0.220842 0.107701 0.477909 F\n0.221741 0.874762 0.648493 F\n0.246863 0.892090 0.982301 F\n0.211348 0.127893 0.148129 F\n0.254141 0.894027 0.309481 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.136809749121894,
"density_atomic": 0.08196194227072126,
"volume": 439.228244263558,
"volume_molar": 7.347484202007802,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -269.34075348,
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"updated_at": "2021-11-28T01:35:57.913000Z",
"spacegroup": 1
},
{
"id": "mp-34326",
"created_at": "2022-09-04T14:42:53.937338Z",
"structure_string": "Li6 Br3 N1\n1.0\n4.041662 4.193531 0.000000\n-4.041662 4.193531 0.000000\n0.000000 3.818258 5.647158\nLi Br N\n6 3 1\ndirect\n0.854840 0.854840 0.855328 Li\n0.322306 0.969008 0.774422 Li\n0.030992 0.677694 0.225578 Li\n0.969008 0.322306 0.774422 Li\n0.677694 0.030992 0.225578 Li\n0.145160 0.145160 0.144672 Li\n0.232598 0.767402 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.767402 0.232598 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
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"elements": [
"Li",
"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 2.562169777643072,
"density_atomic": 0.052239644945102345,
"volume": 191.42549706279226,
"volume_molar": 11.527912883651014,
"formula_full": "Li6 Br3 N1",
"formula_reduced": "Li6Br3N",
"formula_anonymous": "AB3C6",
"energy": -37.40695076,
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"updated_at": "2021-11-28T01:35:59.568000Z",
"spacegroup": 12
},
{
"id": "mp-22279",
"created_at": "2022-09-04T14:42:53.943166Z",
"structure_string": "Ba2 Eu1 Nb1 O6\n1.0\n0.000000 4.318697 4.318697\n4.318697 0.000000 4.318697\n4.318697 4.318697 0.000000\nBa Eu Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Nb\n0.766019 0.766019 0.233981 O\n0.766019 0.233981 0.766019 O\n0.233981 0.766019 0.233981 O\n0.766019 0.233981 0.233981 O\n0.233981 0.233981 0.766019 O\n0.233981 0.766019 0.766019 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"Nb",
"O"
],
"chemical_system": "Ba-Eu-Nb-O",
"density": 6.344590785433854,
"density_atomic": 0.062074295505808126,
"volume": 161.0972773595848,
"volume_molar": 9.701504803121807,
"formula_full": "Ba2 Eu1 Nb1 O6",
"formula_reduced": "Ba2EuNbO6",
"formula_anonymous": "ABC2D6",
"energy": -86.01596408,
"energy_per_atom": -8.601596408,
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"updated_at": "2021-11-28T01:36:06.778000Z",
"spacegroup": 225
},
{
"id": "mp-1275701",
"created_at": "2022-09-04T14:42:53.961735Z",
"structure_string": "Li4 Ni6 Bi2 O16\n1.0\n-2.956844 1.711817 4.833049\n-0.002376 3.415756 -4.831343\n-9.343139 -1.980820 -5.026485\nLi Ni Bi O\n4 6 2 16\ndirect\n0.562451 0.124914 0.313252 Li\n0.062359 0.124681 0.813337 Li\n0.937680 0.875419 0.186701 Li\n0.437508 0.875078 0.686806 Li\n0.999691 0.499821 0.500048 Ni\n0.000041 0.999887 0.500020 Ni\n0.500018 0.499973 0.499956 Ni\n0.500185 0.500082 0.999977 Ni\n0.500301 0.000094 0.999971 Ni\n0.000019 0.500085 0.999978 Ni\n0.250057 0.500295 0.249998 Bi\n0.749846 0.499885 0.749979 Bi\n0.863794 0.727851 0.408964 O\n0.363892 0.727905 0.909044 O\n0.636082 0.271999 0.090966 O\n0.136148 0.272009 0.590977 O\n0.389232 0.725399 0.385695 O\n0.889128 0.725275 0.885670 O\n0.336096 0.225519 0.385825 O\n0.836144 0.225498 0.885817 O\n0.889855 0.279931 0.385372 O\n0.389839 0.279876 0.885385 O\n0.610181 0.720032 0.114641 O\n0.110075 0.719979 0.614643 O\n0.163935 0.774686 0.114128 O\n0.663900 0.774499 0.614191 O\n0.110856 0.274773 0.114337 O\n0.610688 0.274556 0.614322 O\n",
"nsites": 28,
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"elements": [
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"Bi",
"O"
],
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"density": 5.634646607593911,
"density_atomic": 0.09015426303013144,
"volume": 310.57876864504806,
"volume_molar": 6.679818078028407,
"formula_full": "Li4 Ni6 Bi2 O16",
"formula_reduced": "Li2Ni3BiO8",
"formula_anonymous": "AB2C3D8",
"energy": -167.40357053,
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"updated_at": "2021-11-28T01:36:03.405000Z",
"spacegroup": 148
},
{
"id": "mp-24384",
"created_at": "2022-09-04T14:42:53.964283Z",
"structure_string": "Ca2 H16 Cl4 O8\n1.0\n7.794087 0.000000 0.000000\n0.000000 6.089541 0.000000\n0.000000 3.046612 8.403467\nCa H Cl O\n2 16 4 8\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.439904 0.109684 0.805388 H\n0.939904 0.890316 0.694612 H\n0.560096 0.890316 0.194612 H\n0.060096 0.109684 0.305388 H\n0.571581 0.903776 0.852108 H\n0.071581 0.096224 0.647892 H\n0.428419 0.096224 0.147892 H\n0.928419 0.903776 0.352108 H\n0.271623 0.581090 0.530465 H\n0.771623 0.418910 0.969535 H\n0.728377 0.418910 0.469535 H\n0.228377 0.581090 0.030465 H\n0.798410 0.417675 0.797011 H\n0.298410 0.582325 0.702989 H\n0.701590 0.417675 0.297011 H\n0.201590 0.582325 0.202989 H\n0.783964 0.701655 0.566029 Cl\n0.283964 0.298345 0.933971 Cl\n0.216036 0.298345 0.433971 Cl\n0.716036 0.701655 0.066029 Cl\n0.504814 0.006771 0.761340 O\n0.004814 0.993229 0.738660 O\n0.495186 0.993229 0.238660 O\n0.995186 0.006771 0.261340 O\n0.308753 0.681993 0.590284 O\n0.808753 0.318007 0.909716 O\n0.691247 0.318007 0.409716 O\n0.191247 0.681993 0.090284 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-H-O",
"density": 1.5241543191979283,
"density_atomic": 0.07521647001578502,
"volume": 398.84881587375963,
"volume_molar": 8.006412370503675,
"formula_full": "Ca2 H16 Cl4 O8",
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