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{
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"results": [
{
"id": "mp-1173904",
"created_at": "2022-09-04T14:39:58.471613Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n2.971325 0.000000 0.000000\n-1.485662 2.563660 0.221865\n0.000000 0.034999 19.492309\nLi Mn Co O\n4 2 2 8\ndirect\n0.876143 0.752285 0.371572 Li\n0.125000 0.250000 0.625000 Li\n0.373857 0.747715 0.878428 Li\n0.625000 0.250000 0.125000 Li\n0.500160 0.000319 0.499521 Mn\n0.749840 0.499681 0.750479 Mn\n0.999845 0.999691 0.000464 Co\n0.250155 0.500309 0.249536 Co\n0.814151 0.628301 0.557548 O\n0.064099 0.128197 0.807704 O\n0.314837 0.629674 0.055489 O\n0.564866 0.129733 0.305401 O\n0.935163 0.870326 0.194511 O\n0.185901 0.371803 0.442296 O\n0.435849 0.871699 0.692452 O\n0.685134 0.370267 0.944599 O\n",
"nsites": 16,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.289532735540778,
"density_atomic": 0.10777390049287487,
"volume": 148.45894902966594,
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"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -109.6732758,
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"spacegroup": 166
},
{
"id": "mp-1017245",
"created_at": "2022-09-04T14:39:58.516042Z",
"structure_string": "Na2 Mg12 Sb2\n1.0\n5.173061 0.000000 0.000000\n0.000000 6.571868 0.000000\n0.000000 0.000000 11.266012\nNa Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.333648 Na\n0.000000 0.000000 0.833648 Na\n0.000000 0.247451 0.081192 Mg\n0.000000 0.752549 0.081192 Mg\n0.000000 0.500000 0.835508 Mg\n0.500000 0.253578 0.917410 Mg\n0.500000 0.746422 0.917410 Mg\n0.500000 0.500000 0.667097 Mg\n0.000000 0.747451 0.581192 Mg\n0.000000 0.252549 0.581192 Mg\n0.000000 0.000000 0.335508 Mg\n0.500000 0.753578 0.417410 Mg\n0.500000 0.246422 0.417410 Mg\n0.500000 0.000000 0.167097 Mg\n0.500000 0.500000 0.166545 Sb\n0.500000 0.000000 0.666545 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Sb"
],
"chemical_system": "Mg-Na-Sb",
"density": 2.519636127974444,
"density_atomic": 0.0417747001988043,
"volume": 383.00693778427075,
"volume_molar": 14.415760571209006,
"formula_full": "Na2 Mg12 Sb2",
"formula_reduced": "NaMg6Sb",
"formula_anonymous": "ABC6",
"energy": -31.10458969,
"energy_per_atom": -1.944036855625,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.057000Z",
"spacegroup": 38
},
{
"id": "mp-1181649",
"created_at": "2022-09-04T14:39:58.516820Z",
"structure_string": "Cu2 Pb2 S2 O12\n1.0\n6.129029 0.000000 0.000000\n0.000000 4.498191 0.000000\n0.000000 1.452262 9.840023\nCu Pb S O\n2 2 2 12\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.250000 0.148333 0.851338 Pb\n0.750000 0.851667 0.148662 Pb\n0.250000 0.017439 0.187934 S\n0.750000 0.982561 0.812066 S\n0.250000 0.834413 0.071076 O\n0.750000 0.165587 0.928924 O\n0.250000 0.814291 0.317452 O\n0.750000 0.185709 0.682548 O\n0.451112 0.209991 0.172529 O\n0.951112 0.790009 0.827471 O\n0.548888 0.790009 0.827471 O\n0.048888 0.209991 0.172529 O\n0.250000 0.579732 0.607201 O\n0.750000 0.420268 0.392799 O\n0.250000 0.264063 0.569853 O\n0.750000 0.735937 0.430147 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cu",
"Pb",
"S",
"O"
],
"chemical_system": "Cu-O-Pb-S",
"density": 4.882211835702941,
"density_atomic": 0.06635090074660459,
"volume": 271.2849380710348,
"volume_molar": 9.076200461842523,
"formula_full": "Cu2 Pb2 S2 O12",
"formula_reduced": "CuPbSO6",
"formula_anonymous": "ABCD6",
"energy": -104.55481972,
"energy_per_atom": -5.808601095555556,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -98.97481972,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.299000Z",
"spacegroup": 11
},
{
"id": "mp-19918",
"created_at": "2022-09-04T14:39:58.549528Z",
"structure_string": "Gd2 Ge2\n1.0\n2.172908 -5.439377 0.000000\n2.172908 5.439377 0.000000\n0.000000 0.000000 4.005936\nGd Ge\n2 2\ndirect\n0.139013 0.860987 0.250000 Gd\n0.860987 0.139013 0.750000 Gd\n0.416951 0.583049 0.250000 Ge\n0.583049 0.416951 0.750000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Gd",
"Ge"
],
"chemical_system": "Gd-Ge",
"density": 8.062591785387296,
"density_atomic": 0.0422411263115414,
"volume": 94.69444471008562,
"volume_molar": 14.256581880854323,
"formula_full": "Gd2 Ge2",
"formula_reduced": "GdGe",
"formula_anonymous": "AB",
"energy": -40.8267675,
"energy_per_atom": -10.206691875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -40.8267675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3720475,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.249000Z",
"spacegroup": 63
},
{
"id": "mp-556265",
"created_at": "2022-09-04T14:39:58.567155Z",
"structure_string": "Cs6 Si2 Ni1 O8\n1.0\n6.998780 0.000000 0.000000\n2.528101 6.700466 0.000000\n0.207802 0.301240 8.089428\nCs Si Ni O\n6 2 1 8\ndirect\n0.201949 0.702468 0.010880 Cs\n0.720850 0.209341 0.477814 Cs\n0.798051 0.297532 0.989120 Cs\n0.659751 0.830508 0.167292 Cs\n0.340249 0.169492 0.832708 Cs\n0.279150 0.790659 0.522186 Cs\n0.778852 0.736504 0.722418 Si\n0.221148 0.263496 0.277582 Si\n0.000000 0.500000 0.500000 Ni\n0.008323 0.470037 0.264033 O\n0.766090 0.743692 0.513982 O\n0.991677 0.529963 0.735967 O\n0.420990 0.296903 0.188384 O\n0.815755 0.933060 0.792532 O\n0.233910 0.256308 0.486018 O\n0.579010 0.703097 0.811616 O\n0.184245 0.066940 0.207468 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Cs",
"Si",
"Ni",
"O"
],
"chemical_system": "Cs-Ni-O-Si",
"density": 4.553646595340017,
"density_atomic": 0.04481297305726235,
"volume": 379.3544333306624,
"volume_molar": 13.43838703204285,
"formula_full": "Cs6 Si2 Ni1 O8",
"formula_reduced": "Cs6Si2NiO8",
"formula_anonymous": "AB2C6D8",
"energy": -99.54354263,
"energy_per_atom": -5.855502507647059,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -91.50654263,
"band_gap": 3.087,
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"total_magnetization": 0.0002321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.534000Z",
"spacegroup": 2
},
{
"id": "mp-680674",
"created_at": "2022-09-04T14:39:58.594285Z",
"structure_string": "Cs6 Bi4 Br18\n1.0\n4.103014 7.082794 0.000000\n-4.103014 7.082794 0.000000\n0.000000 0.291485 20.251473\nCs Bi Br\n6 4 18\ndirect\n0.673755 0.657125 0.167707 Cs\n0.000000 0.000000 0.000000 Cs\n0.342875 0.326245 0.332293 Cs\n0.000000 0.000000 0.500000 Cs\n0.657125 0.673755 0.667707 Cs\n0.326245 0.342875 0.832293 Cs\n0.673777 0.663152 0.407174 Bi\n0.336848 0.326223 0.092826 Bi\n0.663152 0.673777 0.907174 Bi\n0.326223 0.336848 0.592826 Bi\n0.163829 0.665814 0.664245 Br\n0.823204 0.349115 0.833541 Br\n0.000000 0.500000 0.500000 Br\n0.665814 0.163829 0.164245 Br\n0.149688 0.189247 0.669786 Br\n0.810753 0.850312 0.830214 Br\n0.000000 0.500000 0.000000 Br\n0.850312 0.810753 0.330214 Br\n0.334186 0.836171 0.835755 Br\n0.836171 0.334186 0.335755 Br\n0.500000 0.500000 0.000000 Br\n0.349115 0.823204 0.333541 Br\n0.650885 0.176796 0.666459 Br\n0.176796 0.650885 0.166459 Br\n0.500000 0.000000 0.000000 Br\n0.189247 0.149688 0.169786 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Cs",
"density": 4.333344872113762,
"density_atomic": 0.0237883220176378,
"volume": 1177.0481322406624,
"volume_molar": 25.315534048744155,
"formula_full": "Cs6 Bi4 Br18",
"formula_reduced": "Cs3Bi2Br9",
"formula_anonymous": "A2B3C9",
"energy": -95.3518152,
"energy_per_atom": -3.4054219714285714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:42.885000Z",
"spacegroup": 15
},
{
"id": "mp-1114123",
"created_at": "2022-09-04T14:40:00.358748Z",
"structure_string": "K1 Rb2 La1 Cl6\n1.0\n0.000000 5.774563 5.774563\n5.774563 0.000000 5.774563\n5.774563 5.774563 0.000000\nK Rb La Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 La\n0.760284 0.239716 0.239716 Cl\n0.239716 0.239716 0.760284 Cl\n0.239716 0.760284 0.760284 Cl\n0.239716 0.760284 0.239716 Cl\n0.760284 0.239716 0.760284 Cl\n0.760284 0.760284 0.239716 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"La",
"Cl"
],
"chemical_system": "Cl-K-La-Rb",
"density": 2.421771658022996,
"density_atomic": 0.02596645321013605,
"volume": 385.11228002815886,
"volume_molar": 23.19200358734109,
"formula_full": "K1 Rb2 La1 Cl6",
"formula_reduced": "KRb2LaCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.84217045,
"energy_per_atom": -4.384217045,
"energy_above_hull": null,
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"energy_uncorrected": -40.15817045,
"band_gap": 4.7565,
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"updated_at": "2021-11-28T01:34:43.483000Z",
"spacegroup": 225
},
{
"id": "mp-640345",
"created_at": "2022-09-04T14:39:58.398379Z",
"structure_string": "Cs2 Mn1 Fe1 C6 N6\n1.0\n0.000000 5.035449 5.035449\n5.035449 0.000000 5.035449\n5.035449 5.035449 0.000000\nCs Mn Fe C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.812204 0.187796 0.187796 C\n0.812204 0.187796 0.812204 C\n0.812204 0.812204 0.187796 C\n0.187796 0.187796 0.812204 C\n0.187796 0.812204 0.187796 C\n0.187796 0.812204 0.812204 C\n0.305174 0.694826 0.694826 N\n0.305174 0.305174 0.694826 N\n0.694826 0.305174 0.305174 N\n0.694826 0.305174 0.694826 N\n0.694826 0.694826 0.305174 N\n0.305174 0.694826 0.305174 N\n",
"nsites": 16,
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"elements": [
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"Mn",
"Fe",
"C",
"N"
],
"chemical_system": "C-Cs-Fe-Mn-N",
"density": 3.4640635222101372,
"density_atomic": 0.06265783458584648,
"volume": 255.3551380406972,
"volume_molar": 9.611153656689433,
"formula_full": "Cs2 Mn1 Fe1 C6 N6",
"formula_reduced": "Cs2MnFe(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -129.23634978,
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"updated_at": "2021-11-28T01:34:50.755000Z",
"spacegroup": 225
},
{
"id": "mp-531245",
"created_at": "2022-09-04T14:39:58.411942Z",
"structure_string": "Co20 Sn10 O40\n1.0\n5.423350 -0.038004 3.046701\n1.768612 5.096231 3.051401\n0.015544 0.040551 30.435772\nCo Sn O\n20 10 40\ndirect\n0.238968 0.251240 0.048772 Co\n0.012357 0.015029 0.197409 Co\n0.620017 0.638195 0.024827 Co\n0.232960 0.235785 0.254307 Co\n0.012433 0.011006 0.398447 Co\n0.621474 0.627413 0.125037 Co\n0.622701 0.626133 0.225337 Co\n0.234290 0.235665 0.453928 Co\n0.012764 0.010095 0.598419 Co\n0.623837 0.624232 0.325513 Co\n0.623863 0.623908 0.425663 Co\n0.234586 0.232730 0.654024 Co\n0.012889 0.002323 0.799802 Co\n0.623904 0.623431 0.525706 Co\n0.624799 0.621098 0.625847 Co\n0.235874 0.248718 0.851371 Co\n0.625584 0.619601 0.725804 Co\n0.633437 0.607225 0.826578 Co\n0.630835 0.136728 0.921312 Co\n0.631603 0.627444 0.921003 Co\n0.027045 0.014034 0.992390 Sn\n0.125145 0.626194 0.125819 Sn\n0.620026 0.132006 0.125370 Sn\n0.123843 0.624117 0.325613 Sn\n0.623918 0.124321 0.325559 Sn\n0.124214 0.623265 0.525789 Sn\n0.623705 0.123537 0.525851 Sn\n0.126215 0.619621 0.725403 Sn\n0.625480 0.118129 0.726058 Sn\n0.135707 0.630897 0.920752 Sn\n0.374333 0.383890 0.077844 O\n0.370816 0.849099 0.078829 O\n0.373800 0.378587 0.172273 O\n0.837650 0.382866 0.078124 O\n0.377214 0.378542 0.277748 O\n0.409330 0.875113 0.170952 O\n0.874801 0.880495 0.076221 O\n0.870774 0.413152 0.171041 O\n0.377019 0.842279 0.277784 O\n0.376806 0.376670 0.371483 O\n0.840543 0.379232 0.277714 O\n0.870026 0.876759 0.171484 O\n0.407790 0.871895 0.371685 O\n0.377457 0.377588 0.477874 O\n0.873786 0.874719 0.278284 O\n0.872427 0.407411 0.371707 O\n0.377212 0.841781 0.477855 O\n0.377054 0.376115 0.571578 O\n0.841426 0.377751 0.477888 O\n0.873896 0.873659 0.371932 O\n0.407748 0.870889 0.571923 O\n0.379544 0.372548 0.677943 O\n0.873039 0.406055 0.571830 O\n0.872799 0.872831 0.478935 O\n0.378004 0.839184 0.677892 O\n0.381379 0.375227 0.770452 O\n0.842478 0.373114 0.678044 O\n0.873813 0.872356 0.572201 O\n0.410422 0.863769 0.773119 O\n0.372002 0.378178 0.878038 O\n0.877544 0.398807 0.771910 O\n0.873644 0.868628 0.679010 O\n0.377201 0.853561 0.877310 O\n0.365130 0.390799 0.970703 O\n0.848731 0.379330 0.878222 O\n0.876140 0.865684 0.772538 O\n0.411329 0.864819 0.973035 O\n0.870749 0.863994 0.880748 O\n0.867465 0.403437 0.974048 O\n0.872206 0.865065 0.974088 O\n",
"nsites": 70,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Co-O-Sn",
"density": 5.923835835688201,
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"volume": 842.5534850103643,
"volume_molar": 7.248536692229948,
"formula_full": "Co20 Sn10 O40",
"formula_reduced": "Co2SnO4",
"formula_anonymous": "AB2C4",
"energy": -493.98032629,
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"spacegroup": 1
},
{
"id": "mp-1035823",
"created_at": "2022-09-04T14:39:58.419417Z",
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"elements": [
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],
"chemical_system": "B-K-Mg-O",
"density": 3.301193024340151,
"density_atomic": 0.09845215125563052,
"volume": 325.0309880676163,
"volume_molar": 6.11681987970333,
"formula_full": "K1 Mg14 B1 O16",
"formula_reduced": "KMg14BO16",
"formula_anonymous": "ABC14D16",
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"updated_at": "2021-11-28T01:34:54.735000Z",
"spacegroup": 47
},
{
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"density_atomic": 0.05737058564461876,
"volume": 104.58320989028961,
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"formula_full": "La1 Zn4 Ni1",
"formula_reduced": "LaZn4Ni",
"formula_anonymous": "ABC4",
"energy": -17.8141679,
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"spacegroup": 187
},
{
"id": "mp-1227507",
"created_at": "2022-09-04T14:39:58.448493Z",
"structure_string": "Ca2 Al1 H10 Br1 O8\n1.0\n5.776332 0.000000 0.000000\n-2.882042 -5.058415 0.000000\n-2.848117 1.591793 -8.510693\nCa Al H Br O\n2 1 10 1 8\ndirect\n0.617926 0.308787 0.925873 Ca\n0.382074 0.691213 0.074127 Ca\n0.000000 0.000000 0.000000 Al\n0.516528 0.785990 0.781910 H\n0.047371 0.266062 0.780942 H\n0.001648 0.734936 0.781893 H\n0.483472 0.214010 0.218090 H\n0.952629 0.733938 0.219058 H\n0.998352 0.265064 0.218107 H\n0.275569 0.260343 0.575708 H\n0.559319 0.285843 0.575147 H\n0.724431 0.739657 0.424292 H\n0.440681 0.714157 0.424853 H\n0.000000 0.500000 0.500000 Br\n0.615985 0.906967 0.882638 O\n0.173021 0.266695 0.881309 O\n0.977969 0.710201 0.882901 O\n0.384015 0.093033 0.117362 O\n0.826979 0.733305 0.118691 O\n0.022031 0.289799 0.117099 O\n0.424901 0.221830 0.631213 O\n0.575099 0.778170 0.368787 O\n",
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"elements": [
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],
"chemical_system": "Al-Br-Ca-H-O",
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"volume": 248.67465735698042,
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"formula_full": "Ca2 Al1 H10 Br1 O8",
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"updated_at": "2021-11-28T01:34:41.445000Z",
"spacegroup": 2
}
]
}