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{
"count": 146323,
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"results": [
{
"id": "mp-1244992",
"created_at": "2022-09-04T14:39:11.838695Z",
"structure_string": "Al40 O60\n1.0\n10.393156 0.009407 -0.393925\n0.014591 9.709031 -0.138043\n-0.400703 -0.137108 10.749476\nAl O\n40 60\ndirect\n0.595440 0.298691 0.817078 Al\n0.013877 0.016400 0.486520 Al\n0.315396 0.951405 0.020025 Al\n0.152159 0.766492 0.390427 Al\n0.817364 0.795534 0.170272 Al\n0.515857 0.536537 0.207548 Al\n0.061467 0.259747 0.656481 Al\n0.361392 0.298047 0.694363 Al\n0.174020 0.167868 0.901807 Al\n0.622627 0.590319 0.450842 Al\n0.420994 0.760657 0.558250 Al\n0.089554 0.471792 0.961749 Al\n0.568926 0.819067 0.935406 Al\n0.756189 0.779685 0.687450 Al\n0.632009 0.296456 0.427077 Al\n0.552335 0.558762 0.739245 Al\n0.851497 0.361323 0.849344 Al\n0.886501 0.718083 0.474665 Al\n0.233125 0.027776 0.277634 Al\n0.480587 0.841579 0.257189 Al\n0.944569 0.179454 0.023852 Al\n0.264688 0.697443 0.798017 Al\n0.389636 0.605439 0.989041 Al\n0.229798 0.581411 0.201829 Al\n0.022529 0.951844 0.782195 Al\n0.427775 0.265960 0.029814 Al\n0.018553 0.628073 0.740660 Al\n0.723031 0.288937 0.146401 Al\n0.712272 0.549014 0.018725 Al\n0.700604 0.938497 0.459566 Al\n0.792908 0.117648 0.690975 Al\n0.357231 0.341349 0.399980 Al\n0.441772 0.052190 0.495318 Al\n0.381059 0.981546 0.762204 Al\n0.889589 0.344912 0.421011 Al\n0.960832 0.579574 0.220525 Al\n0.115776 0.327552 0.249999 Al\n0.169728 0.517388 0.527905 Al\n0.914976 0.087142 0.250224 Al\n0.633411 0.020268 0.132682 Al\n0.857834 0.636089 0.081000 O\n0.104226 0.690992 0.242950 O\n0.243857 0.006768 0.852577 O\n0.033833 0.181072 0.172882 O\n0.686935 0.461702 0.860787 O\n0.710777 0.114158 0.539118 O\n0.373626 0.667091 0.172506 O\n0.243268 0.209565 0.318242 O\n0.410818 0.439542 0.084658 O\n0.054184 0.065213 0.644408 O\n0.379774 0.110146 0.640549 O\n0.845493 0.676600 0.309593 O\n0.966537 0.417830 0.296415 O\n0.571969 0.196584 0.103342 O\n0.643227 0.951053 0.297239 O\n0.202242 0.272184 0.759658 O\n0.958073 0.514536 0.850976 O\n0.359487 0.787672 0.937273 O\n0.381206 0.956520 0.352368 O\n0.728894 0.194848 0.823225 O\n0.214014 0.935135 0.139455 O\n0.052520 0.662606 0.477345 O\n0.567489 0.684980 0.311977 O\n0.903716 0.267432 0.710167 O\n0.664629 0.461535 0.151232 O\n0.298692 0.383778 0.551171 O\n0.087481 0.786565 0.797550 O\n0.055652 0.295269 0.941960 O\n0.740363 0.442797 0.482749 O\n0.168955 0.575129 0.688489 O\n0.533369 0.905724 0.540178 O\n0.141022 0.949516 0.402913 O\n0.714370 0.751337 0.512516 O\n0.295368 0.693727 0.455786 O\n0.703573 0.871263 0.055291 O\n0.840919 0.941184 0.728904 O\n0.443911 0.268891 0.866298 O\n0.835907 0.335412 0.019157 O\n0.339149 0.817495 0.688107 O\n0.566611 0.650727 0.016721 O\n0.511293 0.438000 0.356766 O\n0.530288 0.371659 0.679021 O\n0.215136 0.582871 0.942487 O\n0.798380 0.117081 0.120901 O\n0.522328 0.973142 0.859681 O\n0.956018 0.161539 0.405362 O\n0.234686 0.460036 0.328519 O\n0.483100 0.210450 0.436288 O\n0.474577 0.934982 0.112600 O\n0.645691 0.723678 0.792577 O\n0.035604 0.381817 0.535212 O\n0.929702 0.914616 0.224537 O\n0.747285 0.261199 0.314628 O\n0.409774 0.572329 0.817040 O\n0.524213 0.615714 0.580460 O\n0.291242 0.164863 0.034882 O\n0.882719 0.667434 0.646060 O\n0.011416 0.059043 0.914705 O\n0.104311 0.467194 0.126810 O\n0.882404 0.905734 0.476159 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1267755729837896,
"density_atomic": 0.09233840115110503,
"volume": 1082.9730507934323,
"volume_molar": 6.521816151164679,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -768.69888787,
"energy_per_atom": -7.6869888787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.47888787,
"band_gap": 2.9973,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.590000Z",
"spacegroup": 1
},
{
"id": "mp-560040",
"created_at": "2022-09-04T14:39:11.843049Z",
"structure_string": "Ca16 Nb16 O56\n1.0\n5.551540 0.000000 0.000000\n0.000000 7.775497 0.000000\n0.000000 0.000000 27.000265\nCa Nb O\n16 16 56\ndirect\n0.245925 0.124671 0.792694 Ca\n0.262666 0.623904 0.812047 Ca\n0.262666 0.876096 0.312047 Ca\n0.245925 0.375329 0.292694 Ca\n0.239791 0.383355 0.049717 Ca\n0.762666 0.376096 0.187953 Ca\n0.762666 0.123904 0.687953 Ca\n0.667811 0.376173 0.467264 Ca\n0.667811 0.123827 0.967264 Ca\n0.745925 0.875329 0.207306 Ca\n0.745925 0.624671 0.707306 Ca\n0.239791 0.116645 0.549717 Ca\n0.739791 0.616645 0.950283 Ca\n0.739791 0.883355 0.450283 Ca\n0.167811 0.623827 0.532736 Ca\n0.167811 0.876173 0.032736 Ca\n0.229939 0.878572 0.911383 Nb\n0.249364 0.621211 0.190930 Nb\n0.725884 0.869472 0.587105 Nb\n0.249364 0.878789 0.690930 Nb\n0.749364 0.378789 0.809070 Nb\n0.749364 0.121211 0.309070 Nb\n0.229939 0.621428 0.411383 Nb\n0.247815 0.128591 0.192328 Nb\n0.747815 0.628591 0.307672 Nb\n0.729939 0.121428 0.088617 Nb\n0.747815 0.871409 0.807672 Nb\n0.247815 0.371409 0.692328 Nb\n0.729939 0.378572 0.588617 Nb\n0.225884 0.130528 0.412895 Nb\n0.725884 0.630528 0.087105 Nb\n0.225884 0.369472 0.912895 Nb\n0.834534 0.625073 0.596558 O\n0.855063 0.875083 0.293088 O\n0.573383 0.653296 0.160635 O\n0.980739 0.578274 0.239230 O\n0.355063 0.375083 0.206912 O\n0.070974 0.903912 0.840239 O\n0.980318 0.171945 0.239701 O\n0.355063 0.124917 0.706912 O\n0.855063 0.624917 0.793088 O\n0.057121 0.314344 0.637802 O\n0.060311 0.936427 0.636080 O\n0.453066 0.654014 0.463265 O\n0.431718 0.102118 0.469205 O\n0.060311 0.563573 0.136080 O\n0.953066 0.345986 0.536735 O\n0.334534 0.125073 0.903442 O\n0.480318 0.671945 0.260299 O\n0.480318 0.828055 0.760299 O\n0.570974 0.403912 0.659761 O\n0.073383 0.346704 0.839365 O\n0.834534 0.874927 0.096558 O\n0.980739 0.921726 0.739230 O\n0.953066 0.154014 0.036735 O\n0.570974 0.096088 0.159761 O\n0.681484 0.125308 0.805382 O\n0.560311 0.063573 0.363920 O\n0.461244 0.403906 0.547205 O\n0.181484 0.874692 0.194618 O\n0.453066 0.845986 0.963265 O\n0.480739 0.421726 0.760770 O\n0.434612 0.838506 0.556649 O\n0.070974 0.596088 0.340239 O\n0.480739 0.078274 0.260770 O\n0.461244 0.096094 0.047205 O\n0.661136 0.124008 0.598742 O\n0.961244 0.903906 0.952795 O\n0.934612 0.161494 0.443351 O\n0.434612 0.661494 0.056649 O\n0.934612 0.338506 0.943351 O\n0.681484 0.374692 0.305382 O\n0.181484 0.625308 0.694618 O\n0.073383 0.153296 0.339365 O\n0.557121 0.685656 0.362198 O\n0.573383 0.846704 0.660635 O\n0.661136 0.375992 0.098742 O\n0.980318 0.328055 0.739701 O\n0.931718 0.602118 0.030795 O\n0.557121 0.814344 0.862198 O\n0.560311 0.436427 0.863920 O\n0.961244 0.596094 0.452795 O\n0.161136 0.624008 0.901258 O\n0.161136 0.875992 0.401258 O\n0.334534 0.374927 0.403442 O\n0.057121 0.185656 0.137802 O\n0.931718 0.897882 0.530795 O\n0.431718 0.397882 0.969205 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O",
"density": 4.308047729436448,
"density_atomic": 0.07550453095410133,
"volume": 1165.4929696006532,
"volume_molar": 7.975866724688108,
"formula_full": "Ca16 Nb16 O56",
"formula_reduced": "Ca2Nb2O7",
"formula_anonymous": "A2B2C7",
"energy": -760.9702673,
"energy_per_atom": -8.647389401136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -722.4982673,
"band_gap": 2.8646000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.644000Z",
"spacegroup": 33
},
{
"id": "mp-1246345",
"created_at": "2022-09-04T14:39:11.853984Z",
"structure_string": "Mn8 Ir2 N8\n1.0\n5.639040 0.643844 0.286652\n2.622624 5.134003 0.364696\n2.252829 2.795620 6.895280\nMn Ir N\n8 2 8\ndirect\n0.732307 0.586392 0.224166 Mn\n0.267693 0.413608 0.775834 Mn\n0.702168 0.215931 0.005554 Mn\n0.297832 0.784069 0.994446 Mn\n0.764286 0.501340 0.587215 Mn\n0.235714 0.498660 0.412785 Mn\n0.284937 0.964109 0.594453 Mn\n0.715063 0.035891 0.405547 Mn\n0.795200 0.936245 0.772854 Ir\n0.204800 0.063755 0.227146 Ir\n0.951132 0.663620 0.613260 N\n0.048868 0.336380 0.386740 N\n0.924752 0.812319 0.021545 N\n0.075248 0.187681 0.978455 N\n0.461680 0.574531 0.805728 N\n0.538320 0.425469 0.194272 N\n0.551324 0.853674 0.371937 N\n0.448676 0.146326 0.628063 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Ir",
"N"
],
"chemical_system": "Ir-Mn-N",
"density": 8.56114771584075,
"density_atomic": 0.09914784517334113,
"volume": 181.54706205193293,
"volume_molar": 6.073899790228858,
"formula_full": "Mn8 Ir2 N8",
"formula_reduced": "Mn4IrN4",
"formula_anonymous": "AB4C4",
"energy": -161.04859883,
"energy_per_atom": -8.947144379444445,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -158.16059883,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.8431748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.990000Z",
"spacegroup": 2
},
{
"id": "mp-1027913",
"created_at": "2022-09-04T14:39:11.856142Z",
"structure_string": "Mg14 Zn1 Sb1\n1.0\n6.310358 -0.093489 0.000000\n-3.236143 5.605164 0.000000\n0.000000 0.000000 10.286815\nMg Zn Sb\n14 1 1\ndirect\n0.168521 0.334260 0.625000 Mg\n0.168181 0.834090 0.625000 Mg\n0.668883 0.333915 0.125000 Mg\n0.666471 0.333610 0.625000 Mg\n0.668883 0.834967 0.125000 Mg\n0.666471 0.832859 0.625000 Mg\n0.331893 0.170129 0.372697 Mg\n0.331893 0.170129 0.877303 Mg\n0.331893 0.661764 0.372697 Mg\n0.331893 0.661764 0.877303 Mg\n0.835896 0.167948 0.373402 Mg\n0.835896 0.167948 0.876598 Mg\n0.831509 0.665755 0.376819 Mg\n0.831509 0.665755 0.873181 Mg\n0.163522 0.331761 0.125000 Zn\n0.166688 0.833343 0.125000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Sb"
],
"chemical_system": "Mg-Sb-Zn",
"density": 2.4278889499704435,
"density_atomic": 0.04435345588452381,
"volume": 360.7385192634529,
"volume_molar": 13.57761337849053,
"formula_full": "Mg14 Zn1 Sb1",
"formula_reduced": "Mg14ZnSb",
"formula_anonymous": "ABC14",
"energy": -28.29979563,
"energy_per_atom": -1.768737226875,
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"energy_uncorrected": -28.10779563,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.377000Z",
"spacegroup": 38
},
{
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"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
}
]
}