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{
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"results": [
{
"id": "mp-1522156",
"created_at": "2022-09-04T14:46:01.847196Z",
"structure_string": "Sr1 Sm1 Ti4 O12\n1.0\n5.497502 0.000000 0.000000\n0.000000 5.497502 0.000000\n0.000000 0.000000 7.774647\nSr Sm Ti O\n1 1 4 12\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sm\n0.000000 0.500000 0.748677 Ti\n-0.000000 0.500000 0.251323 Ti\n0.500000 -0.000000 0.748677 Ti\n0.500000 0.000000 0.251323 Ti\n0.255696 0.255696 0.761361 O\n0.255696 0.255696 0.238639 O\n0.744304 0.744304 0.761361 O\n0.744304 0.744304 0.238639 O\n0.744304 0.255696 0.761361 O\n0.744304 0.255696 0.238639 O\n0.255696 0.744304 0.761361 O\n0.255696 0.744304 0.238639 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "O-Sm-Sr-Ti",
"density": 4.391747764814982,
"density_atomic": 0.07660569086594853,
"volume": 234.96948851356237,
"volume_molar": 7.8612185229659755,
"formula_full": "Sr1 Sm1 Ti4 O12",
"formula_reduced": "SrSmTi4O12",
"formula_anonymous": "ABC4D12",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:15.938000Z",
"spacegroup": 123
},
{
"id": "mp-973976",
"created_at": "2022-09-04T14:46:01.952100Z",
"structure_string": "Lu2 Br2\n1.0\n1.803437 -3.123645 0.000000\n1.803437 3.123645 0.000000\n0.000000 0.000000 9.871749\nLu Br\n2 2\ndirect\n0.666667 0.333333 0.830990 Lu\n0.333333 0.666667 0.330990 Lu\n0.666667 0.333333 0.544011 Br\n0.333333 0.666667 0.044011 Br\n",
"nsites": 4,
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"elements": [
"Lu",
"Br"
],
"chemical_system": "Br-Lu",
"density": 7.610492628537964,
"density_atomic": 0.03596443524593726,
"volume": 111.22098741844867,
"volume_molar": 16.74471104250217,
"formula_full": "Lu2 Br2",
"formula_reduced": "LuBr",
"formula_anonymous": "AB",
"energy": -17.09771667,
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"energy_uncorrected": -16.02971667,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:21.293000Z",
"spacegroup": 186
},
{
"id": "mp-8612",
"created_at": "2022-09-04T14:46:02.023617Z",
"structure_string": "Sb2 Te1 Se2\n1.0\n10.270889 -2.078033 0.000000\n10.270889 2.078033 0.000000\n9.850456 0.000000 3.574618\nSb Te Se\n2 1 2\ndirect\n0.389423 0.389423 0.389423 Sb\n0.602247 0.602247 0.602247 Sb\n0.210628 0.210628 0.210628 Te\n0.996326 0.996326 0.996326 Se\n0.772275 0.772275 0.772275 Se\n",
"nsites": 5,
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"elements": [
"Sb",
"Te",
"Se"
],
"chemical_system": "Sb-Se-Te",
"density": 5.757281939783517,
"density_atomic": 0.032767996983558714,
"volume": 152.58790467140062,
"volume_molar": 18.378116804092723,
"formula_full": "Sb2 Te1 Se2",
"formula_reduced": "Sb2TeSe2",
"formula_anonymous": "AB2C2",
"energy": -20.88410779,
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"energy_uncorrected": -19.51810779,
"band_gap": 0.4863999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.479000Z",
"spacegroup": 160
},
{
"id": "mp-1211599",
"created_at": "2022-09-04T14:46:02.101462Z",
"structure_string": "K4 Dy4 Br12\n1.0\n7.643670 0.000000 0.000000\n0.000000 8.072648 0.000000\n0.000000 0.000000 11.057192\nK Dy Br\n4 4 12\ndirect\n0.028770 0.427279 0.250000 K\n0.971230 0.572721 0.750000 K\n0.528770 0.072721 0.750000 K\n0.471230 0.927279 0.250000 K\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.300791 0.203930 0.046317 Br\n0.699209 0.796070 0.953683 Br\n0.800791 0.296070 0.953683 Br\n0.699209 0.796070 0.546317 Br\n0.199209 0.703930 0.046317 Br\n0.300791 0.203930 0.453683 Br\n0.199209 0.703930 0.453683 Br\n0.800791 0.296070 0.546317 Br\n0.603059 0.525811 0.250000 Br\n0.396941 0.474189 0.750000 Br\n0.103059 0.974189 0.750000 Br\n0.896941 0.025811 0.250000 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Dy",
"Br"
],
"chemical_system": "Br-Dy-K",
"density": 4.29625802970821,
"density_atomic": 0.02931346787637196,
"volume": 682.280243482244,
"volume_molar": 20.543938320085733,
"formula_full": "K4 Dy4 Br12",
"formula_reduced": "KDyBr3",
"formula_anonymous": "ABC3",
"energy": -79.88495339,
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"energy_uncorrected": -73.47695339,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.837000Z",
"spacegroup": 62
},
{
"id": "mp-23823",
"created_at": "2022-09-04T14:46:02.111793Z",
"structure_string": "Co8 P4 H8 C4 O28\n1.0\n4.832005 0.000000 0.000000\n0.000000 7.978364 0.000000\n0.000000 6.482477 14.129080\nCo P H C O\n8 4 8 4 28\ndirect\n0.469639 0.059037 0.139555 Co\n0.030361 0.059037 0.639555 Co\n0.530361 0.940963 0.860445 Co\n0.969639 0.940963 0.360445 Co\n0.539046 0.390794 0.695322 Co\n0.039046 0.609206 0.804678 Co\n0.460954 0.609206 0.304678 Co\n0.960954 0.390794 0.195322 Co\n0.979776 0.195483 0.807034 P\n0.479776 0.804517 0.692966 P\n0.020224 0.804517 0.192966 P\n0.520224 0.195483 0.307034 P\n0.254241 0.868504 0.021694 H\n0.754241 0.131496 0.478306 H\n0.745759 0.131496 0.978306 H\n0.245759 0.868504 0.521694 H\n0.491993 0.718055 0.031438 H\n0.991993 0.281945 0.468562 H\n0.008007 0.718055 0.531438 H\n0.508007 0.281945 0.968562 H\n0.380366 0.431551 0.507884 C\n0.880366 0.568449 0.992116 C\n0.619634 0.568449 0.492116 C\n0.119634 0.431551 0.007884 C\n0.864667 0.048569 0.901009 O\n0.699844 0.810651 0.196077 O\n0.800156 0.810651 0.696077 O\n0.300156 0.189349 0.803923 O\n0.635333 0.048569 0.401009 O\n0.135333 0.951431 0.098991 O\n0.364667 0.951431 0.598991 O\n0.199844 0.189349 0.303923 O\n0.661201 0.153408 0.226454 O\n0.161201 0.846592 0.273546 O\n0.338799 0.846592 0.773546 O\n0.838799 0.153408 0.726454 O\n0.629306 0.392413 0.286403 O\n0.129306 0.607587 0.213597 O\n0.267776 0.429796 0.434750 O\n0.870694 0.392413 0.786403 O\n0.148250 0.802763 0.487881 O\n0.648250 0.197237 0.012119 O\n0.851750 0.197237 0.512119 O\n0.351750 0.802763 0.987881 O\n0.187071 0.331790 0.093371 O\n0.687071 0.668210 0.406629 O\n0.812929 0.668210 0.906629 O\n0.312929 0.331790 0.593371 O\n0.232224 0.429796 0.934750 O\n0.732224 0.570204 0.565250 O\n0.767776 0.570204 0.065250 O\n0.370694 0.607587 0.713597 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-O-P",
"density": 3.3517338547974584,
"density_atomic": 0.09546589271690908,
"volume": 544.697153298496,
"volume_molar": 6.308159478336233,
"formula_full": "Co8 P4 H8 C4 O28",
"formula_reduced": "Co2PH2CO7",
"formula_anonymous": "ABC2D2E7",
"energy": -373.57408916,
"energy_per_atom": -7.18411709923077,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -341.23408916,
"band_gap": 2.4370000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9997857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.246000Z",
"spacegroup": 14
},
{
"id": "mp-1097505",
"created_at": "2022-09-04T14:46:04.142032Z",
"structure_string": "In1 Sn1 Hg2\n1.0\n-5.896173 6.055785 8.623827\n5.896173 -6.055785 8.623827\n5.896173 6.055785 -8.623827\nIn Sn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Sn\n0.000000 0.255789 0.255789 Hg\n0.000000 0.744211 0.744211 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Sn",
"Hg"
],
"chemical_system": "Hg-In-Sn",
"density": 0.8557016652312814,
"density_atomic": 0.003247575816514048,
"volume": 1231.6879500271698,
"volume_molar": 185.43495518648655,
"formula_full": "In1 Sn1 Hg2",
"formula_reduced": "InSnHg2",
"formula_anonymous": "ABC2",
"energy": -3.89985467,
"energy_per_atom": -0.9749636675,
"energy_above_hull": null,
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"energy_uncorrected": -3.89985467,
"band_gap": 0.0,
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"total_magnetization": 1.8746576,
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"updated_at": "2021-11-28T01:37:17.159000Z",
"spacegroup": 71
},
{
"id": "mp-680547",
"created_at": "2022-09-04T14:46:06.227549Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n5.104136 -8.840623 0.000000\n5.104136 8.840623 0.000000\n0.000000 0.000000 30.789150\nBa Ir Pd O\n42 24 9 99\ndirect\n0.000000 0.349756 0.000000 Ba\n0.999700 0.649661 0.359521 Ba\n0.015375 0.333124 0.570632 Ba\n0.670507 0.000000 0.500000 Ba\n0.000300 0.649961 0.640479 Ba\n0.681533 0.667579 0.710677 Ba\n0.998417 0.667853 0.784373 Ba\n0.667579 0.681533 0.289323 Ba\n0.318467 0.986046 0.289323 Ba\n0.331119 0.315415 0.070304 Ba\n0.013954 0.332421 0.289323 Ba\n0.330564 0.332147 0.215627 Ba\n0.668881 0.984296 0.929696 Ba\n0.649661 0.999700 0.640479 Ba\n0.997651 0.329561 0.143709 Ba\n0.667853 0.998417 0.215627 Ba\n0.350039 0.350339 0.640479 Ba\n0.666876 0.682250 0.570632 Ba\n0.350339 0.350039 0.359521 Ba\n0.669436 0.001583 0.784373 Ba\n0.332421 0.013954 0.710677 Ba\n0.001583 0.669436 0.215627 Ba\n0.331910 0.002349 0.143709 Ba\n0.650244 0.650244 0.000000 Ba\n0.317750 0.984625 0.570632 Ba\n0.002349 0.331910 0.856291 Ba\n0.668090 0.670439 0.856291 Ba\n0.649961 0.000300 0.359521 Ba\n0.329493 0.329493 0.500000 Ba\n0.349756 0.000000 0.000000 Ba\n0.986046 0.318467 0.710677 Ba\n0.015704 0.684585 0.929696 Ba\n0.332147 0.330564 0.784373 Ba\n0.329561 0.997651 0.856291 Ba\n0.984296 0.668881 0.070304 Ba\n0.684585 0.015704 0.070304 Ba\n0.682250 0.666876 0.429368 Ba\n0.315415 0.331119 0.929696 Ba\n0.333124 0.015375 0.429368 Ba\n0.670439 0.668090 0.143709 Ba\n0.984625 0.317750 0.429368 Ba\n0.000000 0.670507 0.500000 Ba\n0.000000 0.000000 0.902876 Ir\n0.666667 0.333333 0.752882 Ir\n0.666667 0.333333 0.028259 Ir\n0.000000 0.000000 0.180600 Ir\n0.000000 0.000000 0.819400 Ir\n0.000000 0.000000 0.097124 Ir\n0.666667 0.333333 0.669935 Ir\n0.333333 0.666667 0.971741 Ir\n0.333333 0.666667 0.163041 Ir\n0.333333 0.666667 0.610246 Ir\n0.666667 0.333333 0.389754 Ir\n0.333333 0.666667 0.888599 Ir\n0.000000 0.000000 0.263581 Ir\n0.333333 0.666667 0.330065 Ir\n0.666667 0.333333 0.111401 Ir\n0.666667 0.333333 0.195309 Ir\n0.000000 0.000000 0.736419 Ir\n0.333333 0.666667 0.247118 Ir\n0.666667 0.333333 0.476953 Ir\n0.666667 0.333333 0.836959 Ir\n0.333333 0.666667 0.804691 Ir\n0.000000 0.000000 0.457076 Ir\n0.333333 0.666667 0.523047 Ir\n0.000000 0.000000 0.542924 Ir\n0.000000 0.000000 0.360293 Pd\n0.000000 0.000000 0.639707 Pd\n0.666667 0.333333 0.292365 Pd\n0.333333 0.666667 0.425975 Pd\n0.666667 0.333333 0.932912 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.707635 Pd\n0.333333 0.666667 0.067088 Pd\n0.666667 0.333333 0.574025 Pd\n0.152372 0.160311 0.418205 O\n0.000000 0.158332 0.500000 O\n0.833619 0.342788 0.070726 O\n0.184705 0.670296 0.123453 O\n0.676801 0.183403 0.989151 O\n0.847628 0.007939 0.581795 O\n0.342788 0.833619 0.929274 O\n0.340305 0.508064 0.287617 O\n0.821252 0.339056 0.516291 O\n0.676079 0.494708 0.631222 O\n0.517805 0.178748 0.516291 O\n0.491936 0.832241 0.287617 O\n0.838791 0.997823 0.859736 O\n0.509169 0.166381 0.070726 O\n0.332756 0.824968 0.206458 O\n0.832241 0.491936 0.712383 O\n0.181371 0.505292 0.368778 O\n0.660944 0.482195 0.516291 O\n0.659695 0.167759 0.712383 O\n0.179096 0.520372 0.765303 O\n0.485590 0.815295 0.123453 O\n0.494708 0.676079 0.368778 O\n0.505292 0.181371 0.631222 O\n0.175032 0.507788 0.206458 O\n0.000790 0.160644 0.220516 O\n0.161209 0.159032 0.140264 O\n0.479628 0.658724 0.765303 O\n0.327748 0.505209 0.848397 O\n0.183403 0.676801 0.010849 O\n0.658724 0.479628 0.234697 O\n0.506602 0.323199 0.989151 O\n0.657212 0.490831 0.070726 O\n0.160644 0.000790 0.779484 O\n0.493398 0.816597 0.010849 O\n0.490831 0.657212 0.929274 O\n0.007313 0.157750 0.057726 O\n0.820904 0.341276 0.234697 O\n0.182683 0.508867 0.649919 O\n0.491133 0.673816 0.649919 O\n0.007939 0.847628 0.418205 O\n0.841668 0.841668 0.500000 O\n0.177461 0.672252 0.848397 O\n0.323921 0.818629 0.368778 O\n0.159032 0.161209 0.859736 O\n0.514410 0.329704 0.876547 O\n0.326184 0.817317 0.649919 O\n0.492212 0.667244 0.206458 O\n0.505209 0.327748 0.151603 O\n0.006867 0.848414 0.697481 O\n0.818629 0.323921 0.631222 O\n0.329704 0.514410 0.123453 O\n0.840145 0.839356 0.779484 O\n0.827161 0.490381 0.433190 O\n0.158453 0.151586 0.302519 O\n0.509619 0.336781 0.433190 O\n0.667244 0.492212 0.793542 O\n0.178748 0.517805 0.483709 O\n0.339056 0.821252 0.483709 O\n0.840968 0.002177 0.140264 O\n0.663219 0.172839 0.433190 O\n0.507788 0.175032 0.793542 O\n0.336781 0.509619 0.566810 O\n0.817317 0.326184 0.350081 O\n0.158332 0.000000 0.500000 O\n0.166381 0.509169 0.929274 O\n0.673816 0.491133 0.350081 O\n0.815295 0.485590 0.876547 O\n0.849563 0.842250 0.942274 O\n0.341276 0.820904 0.765303 O\n0.508064 0.340305 0.712383 O\n0.848414 0.006867 0.302519 O\n0.159855 0.999210 0.220516 O\n0.157750 0.007313 0.942274 O\n0.841547 0.993133 0.697481 O\n0.992061 0.839689 0.581795 O\n0.824968 0.332756 0.793542 O\n0.672252 0.177461 0.151603 O\n0.323199 0.506602 0.010849 O\n0.508867 0.182683 0.350081 O\n0.670296 0.184705 0.876547 O\n0.167759 0.659695 0.287617 O\n0.494791 0.822539 0.848397 O\n0.520372 0.179096 0.234697 O\n0.839356 0.840145 0.220516 O\n0.997823 0.838791 0.140264 O\n0.150437 0.992687 0.057726 O\n0.999210 0.159855 0.779484 O\n0.490381 0.827161 0.566810 O\n0.002177 0.840968 0.859736 O\n0.993133 0.841547 0.302519 O\n0.160311 0.152372 0.581795 O\n0.822539 0.494791 0.151603 O\n0.151586 0.158453 0.697481 O\n0.842250 0.849563 0.057726 O\n0.172839 0.663219 0.566810 O\n0.482195 0.660944 0.483709 O\n0.992687 0.150437 0.942274 O\n0.816597 0.493398 0.989151 O\n0.839689 0.992061 0.418205 O\n",
"nsites": 174,
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"elements": [
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"O"
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"chemical_system": "Ba-Ir-O-Pd",
"density": 7.722684616047156,
"density_atomic": 0.06262048754956291,
"volume": 2778.643329186512,
"volume_molar": 9.616885775974822,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1193.2787080199998,
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"updated_at": "2021-11-28T01:37:25.397000Z",
"spacegroup": 150
},
{
"id": "mp-1182712",
"created_at": "2022-09-04T14:46:01.765558Z",
"structure_string": "Ca2 H16 Br4 O24\n1.0\n5.690587 0.000000 0.000000\n0.090604 8.167557 0.000000\n0.052442 1.931251 11.977450\nCa H Br O\n2 16 4 24\ndirect\n0.982791 0.768563 0.257168 Ca\n0.017209 0.231437 0.742832 Ca\n0.288993 0.675013 0.066783 H\n0.711007 0.324987 0.933217 H\n0.177746 0.511734 0.126113 H\n0.822254 0.488266 0.873887 H\n0.393520 0.944332 0.343594 H\n0.606480 0.055668 0.656406 H\n0.306019 0.813088 0.443697 H\n0.693981 0.186912 0.556303 H\n0.800498 0.090553 0.311203 H\n0.199502 0.909447 0.688797 H\n0.689002 0.075453 0.196263 H\n0.310998 0.924547 0.803737 H\n0.701434 0.458753 0.293662 H\n0.298566 0.541247 0.706338 H\n0.543344 0.578782 0.209187 H\n0.456656 0.421218 0.790813 H\n0.740755 0.830053 0.942546 Br\n0.259245 0.169947 0.057454 Br\n0.838533 0.679192 0.584379 Br\n0.161467 0.320808 0.415621 Br\n0.243486 0.617151 0.141217 O\n0.756514 0.382849 0.858783 O\n0.261420 0.873296 0.370753 O\n0.738580 0.126704 0.629247 O\n0.736346 0.009229 0.267700 O\n0.263654 0.990771 0.732300 O\n0.702400 0.563633 0.241638 O\n0.297600 0.436367 0.758362 O\n0.773162 0.861738 0.072408 O\n0.226838 0.138262 0.927592 O\n0.943264 0.698678 0.910586 O\n0.056736 0.301322 0.089414 O\n0.475120 0.755535 0.928393 O\n0.524880 0.244465 0.071607 O\n0.758364 0.009444 0.859577 O\n0.241636 0.990556 0.140423 O\n0.110186 0.738738 0.609318 O\n0.889814 0.261262 0.390682 O\n0.835418 0.474346 0.608466 O\n0.164582 0.525654 0.391534 O\n0.764564 0.745617 0.453554 O\n0.235436 0.254383 0.546446 O\n0.646330 0.752068 0.665806 O\n0.353670 0.247932 0.334194 O\n",
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],
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"density": 2.385958286593055,
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"formula_full": "Ca2 H16 Br4 O24",
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{
"id": "mp-766029",
"created_at": "2022-09-04T14:46:01.901310Z",
"structure_string": "Mg4 Mn9 O13\n1.0\n2.219234 -2.219234 0.000000\n-2.219234 0.000000 -2.219234\n20.039573 20.039573 -17.820340\nMg Mn O\n4 9 13\ndirect\n0.154067 0.308132 0.462199 Mg\n0.231230 0.462459 0.693689 Mg\n0.615619 0.231240 0.846859 Mg\n0.306755 0.613510 0.920264 Mg\n0.998697 0.997395 0.996092 Mn\n0.384418 0.768835 0.153254 Mn\n0.691656 0.383313 0.074969 Mn\n0.077054 0.154109 0.231163 Mn\n0.462404 0.924808 0.387212 Mn\n0.769691 0.539382 0.309073 Mn\n0.845880 0.691759 0.537639 Mn\n0.539062 0.078123 0.617185 Mn\n0.923453 0.846906 0.770359 Mn\n0.345215 0.690429 0.035644 O\n0.038084 0.076167 0.114250 O\n0.730751 0.461501 0.192251 O\n0.423362 0.846724 0.270086 O\n0.116028 0.232056 0.348085 O\n0.808936 0.617873 0.426809 O\n0.192432 0.384864 0.577296 O\n0.499212 0.998424 0.497636 O\n0.885858 0.771715 0.657574 O\n0.576613 0.153226 0.729840 O\n0.270293 0.540586 0.810879 O\n0.961214 0.922428 0.883642 O\n0.652018 0.304035 0.956053 O\n",
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"elements": [
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"volume": 285.15494230740546,
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"formula_full": "Mg4 Mn9 O13",
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{
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"created_at": "2022-09-04T14:46:01.904202Z",
"structure_string": "La2 Ni6 B2\n1.0\n-2.476480 3.561252 4.137374\n2.476480 -3.561252 4.137374\n2.476480 3.561252 -4.137374\nLa Ni B\n2 6 2\ndirect\n0.819939 0.569939 0.250000 La\n0.180061 0.430061 0.750000 La\n0.322060 0.500000 0.322060 Ni\n0.677940 0.500000 0.677940 Ni\n0.677940 0.000000 0.177940 Ni\n0.322060 0.000000 0.822060 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.381441 0.131441 0.250000 B\n0.618559 0.868559 0.750000 B\n",
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"volume": 145.95611782933412,
"volume_molar": 8.789682863513956,
"formula_full": "La2 Ni6 B2",
"formula_reduced": "LaNi3B",
"formula_anonymous": "ABC3",
"energy": -62.32825501,
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"updated_at": "2021-11-28T01:37:16Z",
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{
"id": "mp-1245801",
"created_at": "2022-09-04T14:46:01.906332Z",
"structure_string": "Li4 In4 N4\n1.0\n8.664159 0.000000 0.000000\n0.000000 3.365455 0.000000\n0.000000 0.000000 5.664844\nLi In N\n4 4 4\ndirect\n0.588270 0.250000 0.096336 Li\n0.088270 0.250000 0.403664 Li\n0.411730 0.750000 0.903664 Li\n0.911730 0.750000 0.596336 Li\n0.637629 0.250000 0.619065 In\n0.137629 0.250000 0.880935 In\n0.362371 0.750000 0.380935 In\n0.862371 0.750000 0.119065 In\n0.841331 0.250000 0.383538 N\n0.341331 0.250000 0.116462 N\n0.158669 0.750000 0.616462 N\n0.658669 0.750000 0.883538 N\n",
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],
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"formula_full": "Li4 In4 N4",
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{
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"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.625781 -2.815936 0.000000\n1.625781 2.815936 0.000000\n0.000000 0.000000 36.901179\nMo W Se S\n2 2 4 4\ndirect\n0.333333 0.666667 0.093943 Mo\n0.666667 0.333333 0.906057 Mo\n0.333333 0.666667 0.718194 W\n0.666667 0.333333 0.281806 W\n0.333333 0.666667 0.952120 Se\n0.666667 0.333333 0.047880 Se\n0.666667 0.333333 0.140017 Se\n0.333333 0.666667 0.859983 Se\n0.333333 0.666667 0.323868 S\n0.666667 0.333333 0.676132 S\n0.666667 0.333333 0.760251 S\n0.333333 0.666667 0.239749 S\n",
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"density": 4.932653986891326,
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"formula_full": "Mo2 W2 Se4 S4",
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]
}