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{
"id": "mp-1209837",
"created_at": "2022-09-04T14:47:21.053916Z",
"structure_string": "Sr2 Ca49 Mo12 N56 O3\n1.0\n10.633694 0.000000 0.000000\n-4.271962 11.687607 0.000000\n-1.496639 -4.245445 15.367654\nSr Ca Mo N O\n2 49 12 56 3\ndirect\n0.568537 0.139977 0.659413 Sr\n0.431463 0.860023 0.340587 Sr\n0.511961 0.449923 0.199961 Ca\n0.488039 0.550077 0.800039 Ca\n0.590296 0.198049 0.255211 Ca\n0.409704 0.801951 0.744789 Ca\n0.181062 0.521177 0.670932 Ca\n0.818938 0.478823 0.329068 Ca\n0.254696 0.272572 0.706441 Ca\n0.745304 0.727428 0.293559 Ca\n0.137181 0.594432 0.254813 Ca\n0.862819 0.405568 0.745187 Ca\n0.438246 0.675075 0.153785 Ca\n0.561754 0.324925 0.846215 Ca\n0.213634 0.364185 0.284318 Ca\n0.786366 0.635815 0.715682 Ca\n0.062852 0.824463 0.218012 Ca\n0.937148 0.175537 0.781988 Ca\n0.235967 0.306617 0.494796 Ca\n0.764033 0.693383 0.505204 Ca\n0.898681 0.307279 0.169139 Ca\n0.101319 0.692721 0.830861 Ca\n0.657612 0.012078 0.065283 Ca\n0.342388 0.987922 0.934717 Ca\n0.531214 0.382028 0.414951 Ca\n0.468786 0.617972 0.585049 Ca\n0.981373 0.070336 0.179950 Ca\n0.018627 0.929664 0.820050 Ca\n0.141905 0.641529 0.052347 Ca\n0.858095 0.358471 0.947653 Ca\n0.357725 0.923485 0.145070 Ca\n0.642275 0.076515 0.854930 Ca\n0.040824 0.893428 0.021446 Ca\n0.959176 0.106572 0.978554 Ca\n0.150082 0.543065 0.459222 Ca\n0.849918 0.456935 0.540778 Ca\n0.281803 0.170520 0.097046 Ca\n0.718197 0.829480 0.902954 Ca\n0.806162 0.543956 0.124924 Ca\n0.193838 0.456044 0.875076 Ca\n0.095696 0.730717 0.627325 Ca\n0.904304 0.269283 0.372675 Ca\n0.307382 0.036247 0.474374 Ca\n0.692618 0.963754 0.525626 Ca\n0.262008 0.219616 0.904029 Ca\n0.737992 0.780384 0.095971 Ca\n0.619963 0.162670 0.454170 Ca\n0.380037 0.837330 0.545830 Ca\n0.967244 0.024113 0.401967 Ca\n0.032756 0.975887 0.598033 Ca\n0.500000 0.500000 0.000000 Ca\n0.271605 0.014070 0.737444 Mo\n0.728395 0.985930 0.262556 Mo\n0.471358 0.602330 0.384002 Mo\n0.528642 0.397670 0.615998 Mo\n0.279804 0.120399 0.283664 Mo\n0.720196 0.879601 0.716336 Mo\n0.590555 0.243434 0.069429 Mo\n0.409445 0.756566 0.930571 Mo\n0.021898 0.741782 0.406884 Mo\n0.978102 0.258218 0.593116 Mo\n0.126780 0.381788 0.055416 Mo\n0.873220 0.618212 0.944584 Mo\n0.729648 0.023057 0.383034 N\n0.270352 0.976943 0.616966 N\n0.718486 0.324652 0.395058 N\n0.281514 0.675348 0.604942 N\n0.209829 0.797041 0.411390 N\n0.790171 0.202959 0.588610 N\n0.794021 0.127214 0.225125 N\n0.205979 0.872786 0.774876 N\n0.053076 0.293031 0.936153 N\n0.946924 0.706969 0.063847 N\n0.716930 0.199795 0.005725 N\n0.283070 0.800205 0.994275 N\n0.028523 0.422243 0.311348 N\n0.971477 0.577757 0.688652 N\n0.401271 0.059270 0.328317 N\n0.598729 0.940730 0.671683 N\n0.356119 0.483229 0.430583 N\n0.643881 0.516771 0.569417 N\n0.452729 0.249583 0.531423 N\n0.547271 0.750417 0.468577 N\n0.630499 0.614048 0.152842 N\n0.369501 0.385952 0.847158 N\n0.157750 0.153317 0.355952 N\n0.842250 0.846683 0.644048 N\n0.486056 0.102910 0.097121 N\n0.513944 0.897090 0.902879 N\n0.058068 0.146696 0.552867 N\n0.941932 0.853304 0.447133 N\n0.285982 0.502300 0.049142 N\n0.714018 0.497700 0.950858 N\n0.690072 0.356865 0.177097 N\n0.309928 0.643135 0.822903 N\n0.152211 0.044157 0.957914 N\n0.847789 0.955843 0.042086 N\n0.378913 0.441223 0.641554 N\n0.621087 0.558777 0.358446 N\n0.142119 0.087560 0.753471 N\n0.857881 0.912440 0.246529 N\n0.440644 0.112979 0.807544 N\n0.559356 0.887021 0.192456 N\n0.462041 0.297282 0.023391 N\n0.537959 0.702718 0.976609 N\n0.374896 0.599583 0.278810 N\n0.625104 0.400417 0.721190 N\n0.039317 0.372362 0.528017 N\n0.960683 0.627638 0.471983 N\n0.178055 0.010215 0.173938 N\n0.821945 0.989785 0.826062 N\n0.059667 0.333990 0.713630 N\n0.940333 0.666010 0.286370 N\n0.113658 0.268947 0.123212 N\n0.886342 0.731053 0.876788 N\n0.383153 0.262622 0.258418 N\n0.616847 0.737378 0.741582 N\n0.009607 0.458510 0.094355 N\n0.990393 0.541490 0.905645 N\n0.237516 0.756864 0.192968 O\n0.762484 0.243136 0.807032 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 122,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mo",
"N",
"O"
],
"chemical_system": "Ca-Mo-N-O-Sr",
"density": 3.5843888735517075,
"density_atomic": 0.06387670392656805,
"volume": 1909.9294813372,
"volume_molar": 9.427757523185583,
"formula_full": "Sr2 Ca49 Mo12 N56 O3",
"formula_reduced": "Sr2Ca49Mo12N56O3",
"formula_anonymous": "A2B3C12D49E56",
"energy": -847.1442183300001,
"energy_per_atom": -6.943805068278689,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -786.44321833,
"band_gap": 1.901,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.668000Z",
"spacegroup": 2
},
{
"id": "mp-1046464",
"created_at": "2022-09-04T14:47:21.056361Z",
"structure_string": "Ba2 Mn4 Tl2 O12\n1.0\n3.722438 0.000000 0.000000\n-0.004392 3.722402 0.000000\n-1.712599 -1.552991 24.004288\nBa Mn Tl O\n2 4 2 12\ndirect\n0.164034 0.157740 0.322084 Ba\n0.833514 0.826155 0.678083 Ba\n0.532548 0.522794 0.071841 Mn\n0.379628 0.366501 0.777104 Mn\n0.618562 0.614267 0.223101 Mn\n0.455615 0.484579 0.922281 Mn\n0.721864 0.716781 0.449811 Tl\n0.269805 0.265108 0.550690 Tl\n0.871770 0.361895 0.760051 O\n0.043933 0.538000 0.085469 O\n0.240623 0.233125 0.462950 O\n0.446623 0.977404 0.903052 O\n0.775524 0.765867 0.537662 O\n0.626431 0.121631 0.240974 O\n0.126620 0.621563 0.240880 O\n0.313749 0.307407 0.635614 O\n0.370866 0.859518 0.758145 O\n0.557639 0.029075 0.081259 O\n0.964012 0.489826 0.940674 O\n0.684454 0.678144 0.364875 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Tl",
"O"
],
"chemical_system": "Ba-Mn-O-Tl",
"density": 5.467506509469142,
"density_atomic": 0.060129891623544277,
"volume": 332.6132720347173,
"volume_molar": 10.015219714186195,
"formula_full": "Ba2 Mn4 Tl2 O12",
"formula_reduced": "BaMn2TlO6",
"formula_anonymous": "ABC2D6",
"energy": -137.66665695,
"energy_per_atom": -6.8833328475,
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"updated_at": "2021-11-28T01:38:02.187000Z",
"spacegroup": 1
},
{
"id": "mp-568970",
"created_at": "2022-09-04T14:47:21.057318Z",
"structure_string": "K6 Sn2 Ir2 Cl16\n1.0\n8.048733 0.000000 0.000000\n0.000000 9.685921 0.000000\n0.000000 0.000000 9.734920\nK Sn Ir Cl\n6 2 2 16\ndirect\n0.934820 0.241019 0.373354 K\n0.434820 0.258981 0.626646 K\n0.934820 0.758981 0.373354 K\n0.003481 0.000000 0.862224 K\n0.503481 0.500000 0.137776 K\n0.434820 0.741019 0.626646 K\n0.520485 0.000000 0.096048 Sn\n0.020485 0.500000 0.903952 Sn\n0.841467 0.500000 0.689505 Ir\n0.341467 0.000000 0.310495 Ir\n0.586166 0.500000 0.811563 Cl\n0.215644 0.687790 0.933087 Cl\n0.715644 0.187790 0.066913 Cl\n0.182650 0.000000 0.525901 Cl\n0.682650 0.500000 0.474099 Cl\n0.836379 0.746352 0.686206 Cl\n0.086166 0.000000 0.188437 Cl\n0.097012 0.500000 0.562597 Cl\n0.715644 0.812210 0.066913 Cl\n0.426253 0.000000 0.856818 Cl\n0.215644 0.312210 0.933087 Cl\n0.597012 0.000000 0.437403 Cl\n0.926253 0.500000 0.143182 Cl\n0.836379 0.253648 0.686206 Cl\n0.336379 0.753648 0.313794 Cl\n0.336379 0.246352 0.313794 Cl\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Sn",
"Ir",
"Cl"
],
"chemical_system": "Cl-Ir-K-Sn",
"density": 3.115044469081488,
"density_atomic": 0.034258829270262386,
"volume": 758.9284442527264,
"volume_molar": 17.57836122329897,
"formula_full": "K6 Sn2 Ir2 Cl16",
"formula_reduced": "K3SnIrCl8",
"formula_anonymous": "ABC3D8",
"energy": -106.3738025,
"energy_per_atom": -4.091300096153846,
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"spacegroup": 31
},
{
"id": "mp-705909",
"created_at": "2022-09-04T14:47:21.060179Z",
"structure_string": "Be8 P4 H20 O28\n1.0\n11.899549 0.000000 0.000000\n0.000000 6.841094 0.000000\n0.000000 3.951528 7.628502\nBe P H O\n8 4 20 28\ndirect\n0.317794 0.432206 0.019333 Be\n0.182206 0.432206 0.519333 Be\n0.682206 0.567794 0.980667 Be\n0.817794 0.567794 0.480667 Be\n0.072142 0.119596 0.115214 Be\n0.427858 0.119596 0.615214 Be\n0.927858 0.880404 0.884786 Be\n0.572142 0.880404 0.384786 Be\n0.165772 0.432943 0.778615 P\n0.334228 0.432943 0.278615 P\n0.834228 0.567057 0.221385 P\n0.665772 0.567057 0.721385 P\n0.117446 0.247879 0.373112 H\n0.382554 0.247879 0.873112 H\n0.882554 0.752121 0.626888 H\n0.617446 0.752121 0.126888 H\n0.485982 0.329624 0.943019 H\n0.014018 0.329624 0.443019 H\n0.514018 0.670376 0.056981 H\n0.985982 0.670376 0.556981 H\n0.465901 0.973426 0.163691 H\n0.034099 0.973426 0.663691 H\n0.534099 0.026574 0.836309 H\n0.965901 0.026574 0.336309 H\n0.180286 0.783750 0.220393 H\n0.319714 0.783750 0.720393 H\n0.819714 0.216250 0.779607 H\n0.680286 0.216250 0.279607 H\n0.057084 0.781608 0.140528 H\n0.442916 0.781608 0.640528 H\n0.942916 0.218392 0.859472 H\n0.557084 0.218392 0.359472 H\n0.236381 0.561271 0.853634 O\n0.263619 0.561271 0.353634 O\n0.763619 0.438729 0.146366 O\n0.736381 0.438729 0.646366 O\n0.077182 0.292961 0.916381 O\n0.422818 0.292961 0.416381 O\n0.922818 0.707039 0.083619 O\n0.577182 0.707039 0.583619 O\n0.999134 0.846622 0.759675 O\n0.500866 0.846622 0.259675 O\n0.000866 0.153378 0.240325 O\n0.499134 0.153378 0.740325 O\n0.109698 0.581271 0.596958 O\n0.390302 0.581271 0.096958 O\n0.890302 0.418729 0.403042 O\n0.609698 0.418729 0.903042 O\n0.257971 0.295109 0.217326 O\n0.242029 0.295109 0.717326 O\n0.742029 0.704891 0.782674 O\n0.757971 0.704891 0.282674 O\n0.904247 0.719128 0.529779 O\n0.595753 0.719128 0.029779 O\n0.095753 0.280872 0.470221 O\n0.404247 0.280872 0.970221 O\n0.616995 0.122633 0.350921 O\n0.883005 0.122633 0.850921 O\n0.383005 0.877367 0.649079 O\n0.116995 0.877367 0.149079 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Be-H-O-P",
"density": 1.7758644659569376,
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"volume": 621.0053247361705,
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"formula_full": "Be8 P4 H20 O28",
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"energy": -378.30138759,
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"updated_at": "2021-11-28T01:38:04.992000Z",
"spacegroup": 14
},
{
"id": "mp-780218",
"created_at": "2022-09-04T14:47:21.063812Z",
"structure_string": "Na40 La8 O32\n1.0\n15.364693 0.000000 0.000000\n0.000000 15.364693 0.000000\n0.000000 0.000000 5.571216\nNa La O\n40 8 32\ndirect\n0.760943 0.239057 0.000000 Na\n0.739057 0.260943 0.500000 Na\n0.239057 0.239057 0.000000 Na\n0.260943 0.260943 0.500000 Na\n0.106594 0.354421 0.560373 Na\n0.893406 0.354421 0.560373 Na\n0.372681 0.372681 0.000000 Na\n0.627319 0.372681 0.000000 Na\n0.854421 0.393406 0.060373 Na\n0.145579 0.393406 0.060373 Na\n0.000000 0.500000 0.112798 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.612798 Na\n0.854421 0.606594 0.060373 Na\n0.145579 0.606594 0.060373 Na\n0.372681 0.627319 0.000000 Na\n0.627319 0.627319 0.000000 Na\n0.893406 0.645579 0.560373 Na\n0.106594 0.645579 0.560373 Na\n0.760943 0.760943 0.000000 Na\n0.739057 0.739057 0.500000 Na\n0.239057 0.760943 0.000000 Na\n0.260943 0.739057 0.500000 Na\n0.393406 0.854421 0.939627 Na\n0.606594 0.854421 0.939627 Na\n0.872681 0.872681 0.500000 Na\n0.127319 0.872681 0.500000 Na\n0.354421 0.893406 0.439627 Na\n0.645579 0.893406 0.439627 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.887202 Na\n0.500000 0.000000 0.387202 Na\n0.354421 0.106594 0.439627 Na\n0.645579 0.106594 0.439627 Na\n0.872681 0.127319 0.500000 Na\n0.127319 0.127319 0.500000 Na\n0.393406 0.145579 0.939627 Na\n0.606594 0.145579 0.939627 Na\n0.500000 0.269333 0.463373 La\n0.269333 0.500000 0.536627 La\n0.730667 0.500000 0.536627 La\n0.500000 0.730667 0.463373 La\n0.000000 0.769333 0.036627 La\n0.769333 0.000000 0.963373 La\n0.230667 0.000000 0.963373 La\n0.000000 0.230667 0.036627 La\n0.873986 0.256420 0.257641 O\n0.126014 0.256420 0.257641 O\n0.756420 0.373986 0.757641 O\n0.243580 0.373986 0.757641 O\n0.000000 0.373630 0.858693 O\n0.500000 0.375487 0.749579 O\n0.873630 0.500000 0.358693 O\n0.375487 0.500000 0.250421 O\n0.624513 0.500000 0.250421 O\n0.126370 0.500000 0.358693 O\n0.500000 0.624513 0.749579 O\n0.000000 0.626370 0.858693 O\n0.243580 0.626014 0.757641 O\n0.756420 0.626014 0.757641 O\n0.873986 0.743580 0.257641 O\n0.126014 0.743580 0.257641 O\n0.373986 0.756420 0.242359 O\n0.626014 0.756420 0.242359 O\n0.743580 0.873986 0.742359 O\n0.256420 0.873986 0.742359 O\n0.500000 0.873630 0.641307 O\n0.000000 0.875487 0.750421 O\n0.875487 0.000000 0.249579 O\n0.124513 0.000000 0.249579 O\n0.373630 0.000000 0.141307 O\n0.626370 0.000000 0.141307 O\n0.000000 0.124513 0.750421 O\n0.500000 0.126370 0.641307 O\n0.743580 0.126014 0.742359 O\n0.256420 0.126014 0.742359 O\n0.373986 0.243580 0.242359 O\n0.626014 0.243580 0.242359 O\n",
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"density": 3.210451753942191,
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"volume": 1315.218081512104,
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"formula_full": "Na40 La8 O32",
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"energy": -413.71183186,
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"spacegroup": 137
},
{
"id": "mp-4385",
"created_at": "2022-09-04T14:47:21.069342Z",
"structure_string": "Cd2 C2 O6\n1.0\n5.723471 -2.508372 0.000000\n5.723471 2.508372 0.000000\n4.624150 0.000000 4.203247\nCd C O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.750000 0.750000 0.750000 C\n0.250000 0.250000 0.250000 C\n0.491013 0.750000 0.008987 O\n0.750000 0.008987 0.491013 O\n0.991013 0.508987 0.250000 O\n0.508987 0.250000 0.991013 O\n0.250000 0.991013 0.508987 O\n0.008987 0.491013 0.750000 O\n",
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],
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"formula_full": "Cd2 C2 O6",
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