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"results": [
{
"id": "mp-1188027",
"created_at": "2022-09-04T14:48:04.855676Z",
"structure_string": "Zr3 Mn1\n1.0\n4.373220 0.000000 0.000000\n0.000000 4.373220 0.000000\n0.000000 0.000000 4.373220\nZr Mn\n3 1\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n",
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{
"id": "mp-24694",
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"structure_string": "Zn16 H64 N32\n1.0\n-5.064119 5.064119 10.136082\n5.064119 -5.064119 10.136082\n5.064119 5.064119 -10.136082\nZn H N\n16 64 32\ndirect\n0.682736 0.421689 0.483856 Zn\n0.301119 0.562166 0.483856 Zn\n0.078311 0.817264 0.516144 Zn\n0.567264 0.551119 0.238953 Zn\n0.312166 0.328311 0.761047 Zn\n0.171689 0.187834 0.238953 Zn\n0.948881 0.932736 0.761047 Zn\n0.937834 0.198881 0.516144 Zn\n0.067264 0.828311 0.016144 Zn\n0.448881 0.687834 0.016144 Zn\n0.671689 0.432736 0.983856 Zn\n0.182736 0.698881 0.261047 Zn\n0.437834 0.921689 0.738953 Zn\n0.578311 0.062166 0.261047 Zn\n0.801119 0.317264 0.738953 Zn\n0.812166 0.051119 0.983856 Zn\n0.104191 0.742426 0.789362 H\n0.185170 0.546936 0.789362 H\n0.757574 0.395809 0.210638 H\n0.145809 0.435170 0.138235 H\n0.296936 0.007574 0.861765 H\n0.492426 0.203064 0.138235 H\n0.064830 0.354191 0.861765 H\n0.953064 0.314830 0.210638 H\n0.645809 0.507574 0.710638 H\n0.564830 0.703064 0.710638 H\n0.992426 0.854191 0.289362 H\n0.604191 0.814830 0.361765 H\n0.453064 0.242426 0.638235 H\n0.257574 0.046936 0.361765 H\n0.685170 0.895809 0.638235 H\n0.796936 0.935170 0.289362 H\n0.825448 0.564620 0.336317 H\n0.010869 0.271697 0.336317 H\n0.935380 0.674552 0.663683 H\n0.424552 0.260869 0.239172 H\n0.021697 0.185380 0.760828 H\n0.314620 0.478303 0.239172 H\n0.239131 0.075448 0.760828 H\n0.228303 0.489131 0.663683 H\n0.924552 0.685380 0.163683 H\n0.739131 0.978303 0.163683 H\n0.814620 0.575448 0.836317 H\n0.163784 0.657187 0.612447 H\n0.325448 0.989131 0.260828 H\n0.435380 0.771697 0.260828 H\n0.510869 0.174552 0.739172 H\n0.521697 0.760869 0.836317 H\n0.710824 0.677383 0.585188 H\n0.374363 0.407804 0.585188 H\n0.822617 0.789176 0.414812 H\n0.539176 0.624363 0.466559 H\n0.157804 0.072617 0.533441 H\n0.427383 0.342196 0.466559 H\n0.875637 0.960824 0.533441 H\n0.092196 0.125637 0.414812 H\n0.039176 0.572617 0.914812 H\n0.375637 0.842196 0.914812 H\n0.927383 0.460824 0.085188 H\n0.210824 0.625637 0.033441 H\n0.592196 0.177383 0.966559 H\n0.322617 0.907804 0.033441 H\n0.874363 0.289176 0.966559 H\n0.657804 0.124363 0.085188 H\n0.705260 0.698662 0.112447 H\n0.448662 0.836216 0.493402 H\n0.342813 0.955260 0.506598 H\n0.544740 0.157187 0.493402 H\n0.663784 0.051338 0.506598 H\n0.907187 0.913784 0.112447 H\n0.801338 0.794740 0.887553 H\n0.586216 0.592813 0.887553 H\n0.044740 0.551338 0.387553 H\n0.301338 0.413784 0.006598 H\n0.407187 0.294740 0.993402 H\n0.205260 0.092813 0.006598 H\n0.086216 0.198662 0.993402 H\n0.842813 0.336216 0.387553 H\n0.948662 0.455260 0.612447 H\n0.728303 0.064620 0.739172 H\n0.014048 0.769648 0.784078 N\n0.270030 0.514430 0.784078 N\n0.730352 0.485952 0.215922 N\n0.235952 0.520030 0.255600 N\n0.264430 0.980352 0.744400 N\n0.519648 0.235570 0.255600 N\n0.979970 0.264048 0.744400 N\n0.985570 0.229970 0.215922 N\n0.735952 0.480352 0.715922 N\n0.479970 0.735570 0.715922 N\n0.019648 0.764048 0.284078 N\n0.514048 0.729970 0.244400 N\n0.485570 0.269648 0.755600 N\n0.230352 0.014430 0.244400 N\n0.770030 0.985952 0.755600 N\n0.764430 0.020030 0.284078 N\n0.625000 0.588358 0.463358 N\n0.338358 0.375000 0.463358 N\n0.911642 0.875000 0.536642 N\n0.125000 0.161642 0.536642 N\n0.125000 0.661642 0.036642 N\n0.411642 0.875000 0.036642 N\n0.838358 0.375000 0.963358 N\n0.625000 0.088358 0.963358 N\n0.135360 0.635360 0.500000 N\n0.385360 0.385360 0.000000 N\n0.114640 0.114640 0.000000 N\n0.864640 0.364640 0.500000 N\n0.614640 0.614640 0.000000 N\n0.364640 0.864640 0.500000 N\n0.635360 0.135360 0.500000 N\n0.885360 0.885360 0.000000 N\n",
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"elements": [
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],
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"density": 2.490184646066881,
"density_atomic": 0.10771597357702885,
"volume": 1039.7715053831603,
"volume_molar": 5.590759253262936,
"formula_full": "Zn16 H64 N32",
"formula_reduced": "Zn(H2N)2",
"formula_anonymous": "AB2C4",
"energy": -550.7538803,
"energy_per_atom": -4.9174453598214285,
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"updated_at": "2021-11-28T01:38:25.822000Z",
"spacegroup": 142
},
{
"id": "mp-643738",
"created_at": "2022-09-04T14:48:04.978084Z",
"structure_string": "Eu1 Mg2 H6\n1.0\n3.741964 0.000000 0.000000\n0.000000 3.741964 0.000000\n0.000000 0.000000 8.026950\nEu Mg H\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.723829 Mg\n0.500000 0.500000 0.276171 Mg\n0.500000 0.000000 0.790444 H\n0.000000 0.500000 0.790444 H\n0.500000 0.000000 0.209556 H\n0.000000 0.500000 0.209556 H\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.500000 H\n",
"nsites": 9,
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"elements": [
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"density": 3.0526367902130933,
"density_atomic": 0.08007422456599257,
"volume": 112.39571845722611,
"volume_molar": 7.520698193008286,
"formula_full": "Eu1 Mg2 H6",
"formula_reduced": "Eu(MgH3)2",
"formula_anonymous": "AB2C6",
"energy": -37.83507797,
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"updated_at": "2021-11-28T01:38:22.810000Z",
"spacegroup": 123
},
{
"id": "mp-1213887",
"created_at": "2022-09-04T14:48:11.218453Z",
"structure_string": "Ce2 Fe1 As2 O1\n1.0\n3.114349 0.000000 0.000000\n0.000000 3.114349 0.000000\n0.000000 0.000000 14.897937\nCe Fe As O\n2 1 2 1\ndirect\n0.500000 0.500000 0.638330 Ce\n0.500000 0.500000 0.361670 Ce\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.164220 As\n0.500000 0.500000 0.835780 As\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
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"elements": [
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"Fe",
"As",
"O"
],
"chemical_system": "As-Ce-Fe-O",
"density": 5.767964272135424,
"density_atomic": 0.0415231755334372,
"volume": 144.49761905055658,
"volume_molar": 14.503083356788489,
"formula_full": "Ce2 Fe1 As2 O1",
"formula_reduced": "Ce2FeAs2O",
"formula_anonymous": "ABC2D2",
"energy": -36.43735943,
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},
{
"id": "mp-17363",
"created_at": "2022-09-04T14:48:04.042001Z",
"structure_string": "Ba4 Ho8 O16\n1.0\n3.464566 0.000000 0.000000\n0.000000 10.477746 0.000000\n0.000000 0.000000 12.162237\nBa Ho O\n4 8 16\ndirect\n0.750000 0.746758 0.850945 Ba\n0.250000 0.253242 0.149055 Ba\n0.750000 0.246758 0.649055 Ba\n0.250000 0.753242 0.350945 Ba\n0.250000 0.422449 0.891129 Ho\n0.750000 0.577551 0.108871 Ho\n0.250000 0.922449 0.608871 Ho\n0.750000 0.077551 0.391129 Ho\n0.750000 0.073347 0.889251 Ho\n0.250000 0.926653 0.110749 Ho\n0.750000 0.573347 0.610749 Ho\n0.250000 0.426653 0.389251 Ho\n0.250000 0.430129 0.573941 O\n0.750000 0.569871 0.426059 O\n0.250000 0.930129 0.926059 O\n0.750000 0.069871 0.073941 O\n0.250000 0.518927 0.217227 O\n0.750000 0.481073 0.782773 O\n0.250000 0.018927 0.282773 O\n0.750000 0.981073 0.717227 O\n0.250000 0.114451 0.518068 O\n0.750000 0.885549 0.481932 O\n0.250000 0.614451 0.981932 O\n0.750000 0.385549 0.018068 O\n0.750000 0.290596 0.342675 O\n0.250000 0.709404 0.657325 O\n0.750000 0.790596 0.157325 O\n0.250000 0.209404 0.842675 O\n",
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"volume": 441.4994503713301,
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"formula_full": "Ba4 Ho8 O16",
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"updated_at": "2021-11-28T01:38:22.410000Z",
"spacegroup": 62
},
{
"id": "mp-753959",
"created_at": "2022-09-04T14:48:04.051620Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n-2.870003 2.926723 4.325464\n2.870003 -2.926723 4.325464\n2.870003 2.926723 -4.325464\nLi V Co O\n2 2 2 8\ndirect\n0.383325 0.133325 0.250000 Li\n0.616675 0.866675 0.750000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.199433 0.730639 0.468794 O\n0.761844 0.730639 0.031206 O\n0.748353 0.719685 0.471332 O\n0.748353 0.277022 0.028668 O\n0.251647 0.722978 0.971332 O\n0.251647 0.280315 0.528668 O\n0.238156 0.269361 0.968794 O\n0.800567 0.269361 0.531206 O\n",
"nsites": 14,
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"elements": [
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"density": 4.13192841900201,
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"volume": 145.33046542015825,
"volume_molar": 6.25143228197504,
"formula_full": "Li2 V2 Co2 O8",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
"energy": -102.84013424,
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"spacegroup": 74
},
{
"id": "mp-1209509",
"created_at": "2022-09-04T14:48:04.073873Z",
"structure_string": "Rb2 Mn1 P2\n1.0\n3.707966 0.000000 0.000000\n0.000000 3.707966 0.000000\n0.000000 0.000000 15.068647\nRb Mn P\n2 1 2\ndirect\n0.500000 0.500000 0.644692 Rb\n0.500000 0.500000 0.355308 Rb\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.146452 P\n0.500000 0.500000 0.853548 P\n",
"nsites": 5,
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"elements": [
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"density": 2.306885740566813,
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"volume": 207.1790062742982,
"volume_molar": 24.95322276601494,
"formula_full": "Rb2 Mn1 P2",
"formula_reduced": "Rb2MnP2",
"formula_anonymous": "AB2C2",
"energy": -17.67392762,
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"spacegroup": 123
},
{
"id": "mp-1099281",
"created_at": "2022-09-04T14:48:04.194286Z",
"structure_string": "Mg6 Fe1 Mo1\n1.0\n2.960999 -5.280928 0.000000\n2.960999 5.280928 0.000000\n0.000000 0.000000 4.817388\nMg Fe Mo\n6 1 1\ndirect\n0.329976 0.167332 0.500000 Mg\n0.832668 0.670024 0.500000 Mg\n0.162127 0.341628 0.000000 Mg\n0.658372 0.837873 0.000000 Mg\n0.677151 0.322849 0.000000 Mg\n0.176763 0.823237 0.000000 Mg\n0.832672 0.167328 0.500000 Fe\n0.330275 0.669725 0.500000 Mo\n",
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"elements": [
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"density": 3.280301665031593,
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"volume": 150.6572824000927,
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"formula_full": "Mg6 Fe1 Mo1",
"formula_reduced": "Mg6FeMo",
"formula_anonymous": "ABC6",
"energy": -26.40047526,
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"spacegroup": 38
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{
"id": "mp-758356",
"created_at": "2022-09-04T14:48:04.831884Z",
"structure_string": "P4 H24 N14 Cl2\n1.0\n5.925804 0.052463 0.014661\n0.086818 7.474208 0.028495\n2.665403 3.673623 10.074084\nP H N Cl\n4 24 14 2\ndirect\n0.232749 0.261247 0.430072 P\n0.400731 0.152806 0.193703 P\n0.599269 0.847194 0.806297 P\n0.767251 0.738753 0.569928 P\n0.214790 0.310294 0.031226 H\n0.187633 0.423246 0.144022 H\n0.182524 0.909871 0.172694 H\n0.154041 0.834608 0.502729 H\n0.097172 0.620261 0.632574 H\n0.250954 0.580377 0.400728 H\n0.195163 0.203512 0.654022 H\n0.475273 0.871519 0.154357 H\n0.213319 0.754835 0.828506 H\n0.384835 0.058246 0.594918 H\n0.508436 0.519647 0.314250 H\n0.235974 0.807313 0.963833 H\n0.764026 0.192687 0.036167 H\n0.491564 0.480353 0.685750 H\n0.615165 0.941754 0.405082 H\n0.786681 0.245165 0.171494 H\n0.524727 0.128481 0.845643 H\n0.804837 0.796488 0.345978 H\n0.749046 0.419623 0.599272 H\n0.902828 0.379739 0.367426 H\n0.845959 0.165392 0.497271 H\n0.817476 0.090129 0.827306 H\n0.812367 0.576754 0.855978 H\n0.785210 0.689706 0.968774 H\n0.216878 0.298010 0.126287 N\n0.050932 0.710336 0.550357 N\n0.347362 0.963471 0.159497 N\n0.334055 0.485461 0.359592 N\n0.246474 0.141269 0.582635 N\n0.366869 0.136392 0.345892 N\n0.317771 0.804706 0.872041 N\n0.682229 0.195294 0.127959 N\n0.633131 0.863608 0.654108 N\n0.753526 0.858731 0.417365 N\n0.665945 0.514539 0.640408 N\n0.652638 0.036529 0.840503 N\n0.949068 0.289664 0.449643 N\n0.783122 0.701990 0.873713 N\n0.129072 0.336718 0.822576 Cl\n0.870928 0.663282 0.177424 Cl\n",
"nsites": 44,
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"elements": [
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"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-P",
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"volume": 445.2385383426868,
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"formula_full": "P4 H24 N14 Cl2",
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"formula_anonymous": "AB2C7D12",
"energy": -248.69523953,
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},
{
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{
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{
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}