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{
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"results": [
{
"id": "mp-1029407",
"created_at": "2022-09-04T14:40:24.279720Z",
"structure_string": "Na2 Cr2 N4\n1.0\n-2.555499 2.555499 4.161329\n2.555499 -2.555499 4.161329\n2.555499 2.555499 -4.161329\nNa Cr N\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.008376 0.625000 0.883376 N\n0.741624 0.125000 0.116624 N\n0.875000 0.991624 0.616624 N\n0.375000 0.258376 0.383376 N\n",
"nsites": 8,
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"elements": [
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"Cr",
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"chemical_system": "Cr-N-Na",
"density": 3.1468044940646607,
"density_atomic": 0.07359469536619942,
"volume": 108.70348685041559,
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"formula_full": "Na2 Cr2 N4",
"formula_reduced": "NaCrN2",
"formula_anonymous": "ABC2",
"energy": -59.894651710000005,
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"spacegroup": 122
},
{
"id": "mp-698722",
"created_at": "2022-09-04T14:40:24.283467Z",
"structure_string": "Ca5 Yb3 Ti5 Mn3 O24\n1.0\n5.345029 0.000000 0.000000\n0.003782 5.450359 0.000000\n0.008440 0.036492 15.188233\nCa Yb Ti Mn O\n5 3 5 3 24\ndirect\n0.986112 0.040965 0.379628 Ca\n0.988944 0.046343 0.869691 Ca\n0.508735 0.543784 0.379964 Ca\n0.486847 0.457218 0.123490 Ca\n0.011590 0.957237 0.124061 Ca\n0.512521 0.550635 0.869368 Yb\n0.490890 0.446415 0.626970 Yb\n0.012846 0.948537 0.626722 Yb\n0.997585 0.501400 0.996416 Ti\n0.994631 0.499630 0.250856 Ti\n0.998460 0.496389 0.503500 Ti\n0.496890 0.999010 0.251634 Ti\n0.500817 0.001588 0.997063 Ti\n0.999020 0.499885 0.749058 Mn\n0.496442 0.997495 0.747343 Mn\n0.496483 0.996706 0.504225 Mn\n0.920474 0.521424 0.123880 O\n0.921706 0.517770 0.627866 O\n0.791983 0.791271 0.272621 O\n0.785486 0.787658 0.483790 O\n0.789674 0.786152 0.770215 O\n0.789736 0.790757 0.975187 O\n0.708845 0.290314 0.770139 O\n0.709473 0.291685 0.272716 O\n0.708953 0.283949 0.484090 O\n0.707008 0.294595 0.975155 O\n0.580458 0.021223 0.124032 O\n0.589967 0.021755 0.626114 O\n0.421898 0.980254 0.870058 O\n0.420652 0.981690 0.379326 O\n0.291943 0.711623 0.017063 O\n0.291763 0.712255 0.229916 O\n0.290862 0.714760 0.525508 O\n0.291943 0.710437 0.725563 O\n0.208716 0.211528 0.018187 O\n0.210120 0.211511 0.229469 O\n0.216067 0.209405 0.525846 O\n0.212281 0.211274 0.724510 O\n0.077537 0.480670 0.378022 O\n0.083642 0.482803 0.870737 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Yb",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti-Yb",
"density": 5.65803574827191,
"density_atomic": 0.0904019015142329,
"volume": 442.46856902343353,
"volume_molar": 6.661520011337231,
"formula_full": "Ca5 Yb3 Ti5 Mn3 O24",
"formula_reduced": "Ca5Yb3Ti5Mn3O24",
"formula_anonymous": "A3B3C5D5E24",
"energy": -329.64955998999994,
"energy_per_atom": -8.24123899975,
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"band_gap": 0.4277999999999999,
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"updated_at": "2021-11-28T01:34:52.726000Z",
"spacegroup": 1
},
{
"id": "mp-1183950",
"created_at": "2022-09-04T14:40:24.283298Z",
"structure_string": "Cs8 Hg4 Br16\n1.0\n7.942222 0.000000 0.000000\n0.000000 10.922590 0.000000\n0.000000 8.056885 14.593951\nCs Hg Br\n8 4 16\ndirect\n0.254475 0.437364 0.401944 Cs\n0.754475 0.562636 0.098056 Cs\n0.745525 0.562636 0.598056 Cs\n0.245525 0.437364 0.901944 Cs\n0.246315 0.935755 0.159320 Cs\n0.746315 0.064245 0.340680 Cs\n0.753685 0.064245 0.840680 Cs\n0.253685 0.935755 0.659320 Cs\n0.256799 0.805439 0.954377 Hg\n0.756799 0.194561 0.545623 Hg\n0.743201 0.194561 0.045623 Hg\n0.243201 0.805439 0.454377 Hg\n0.993908 0.750693 0.875614 Br\n0.493908 0.249307 0.624386 Br\n0.006092 0.249307 0.124386 Br\n0.506092 0.750693 0.375614 Br\n0.515374 0.745696 0.876507 Br\n0.015374 0.254304 0.623493 Br\n0.484626 0.254304 0.123493 Br\n0.984626 0.745696 0.376507 Br\n0.249327 0.620200 0.133586 Br\n0.749327 0.379800 0.366414 Br\n0.750673 0.379800 0.866414 Br\n0.250673 0.620200 0.633586 Br\n0.258362 0.074717 0.909202 Br\n0.758362 0.925283 0.590798 Br\n0.741638 0.925283 0.090798 Br\n0.241638 0.074717 0.409202 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"Br"
],
"chemical_system": "Br-Cs-Hg",
"density": 4.123826991056265,
"density_atomic": 0.0221165556987188,
"volume": 1266.0199165470428,
"volume_molar": 27.229107651463377,
"formula_full": "Cs8 Hg4 Br16",
"formula_reduced": "Cs2HgBr4",
"formula_anonymous": "AB2C4",
"energy": -78.5679562,
"energy_per_atom": -2.8059984357142858,
"energy_above_hull": null,
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"band_gap": 2.4673,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.270000Z",
"spacegroup": 14
},
{
"id": "mp-1213028",
"created_at": "2022-09-04T14:40:24.331695Z",
"structure_string": "Er1 Mn6 Sn4 Ge2\n1.0\n-2.673210 -4.630136 0.000000\n-2.673210 4.630136 0.000000\n0.000000 0.000000 -8.664624\nEr Mn Sn Ge\n1 6 4 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.767542 Mn\n0.500000 0.500000 0.232458 Mn\n0.000000 0.500000 0.767542 Mn\n0.000000 0.500000 0.232458 Mn\n0.500000 0.000000 0.767542 Mn\n0.500000 0.000000 0.232458 Mn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.666769 Sn\n0.000000 0.000000 0.333231 Sn\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Sn",
"Ge"
],
"chemical_system": "Er-Ge-Mn-Sn",
"density": 8.647658991509918,
"density_atomic": 0.060608957023309235,
"volume": 214.48974934514067,
"volume_molar": 9.936057401027346,
"formula_full": "Er1 Mn6 Sn4 Ge2",
"formula_reduced": "ErMn6(Sn2Ge)2",
"formula_anonymous": "AB2C4D6",
"energy": -87.76263289,
"energy_per_atom": -6.7509717607692314,
"energy_above_hull": null,
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"energy_uncorrected": -87.76263289,
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"is_magnetic": true,
"total_magnetization": 12.491105,
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"updated_at": "2021-11-28T01:34:53.911000Z",
"spacegroup": 191
},
{
"id": "mp-1179600",
"created_at": "2022-09-04T14:40:24.466844Z",
"structure_string": "Zn4 H64 C16 S16 N40 O24\n1.0\n24.717328 0.000000 0.000000\n0.000000 10.454229 -0.000000\n0.000000 -0.000000 9.113946\nZn H C S N O\n4 64 16 16 40 24\ndirect\n0.469575 0.750000 0.750000 Zn\n0.030425 0.250000 0.250000 Zn\n0.530425 0.250000 0.250000 Zn\n0.969575 0.750000 0.750000 Zn\n0.689597 0.114181 0.759736 H\n0.689597 0.385819 0.740264 H\n0.810403 0.885819 0.259736 H\n0.810403 0.614181 0.240264 H\n0.310403 0.885819 0.240264 H\n0.310403 0.614181 0.259736 H\n0.189597 0.114181 0.740264 H\n0.189597 0.385819 0.759736 H\n0.634120 0.152833 0.873541 H\n0.634120 0.347167 0.626459 H\n0.865880 0.847167 0.373541 H\n0.865880 0.652833 0.126459 H\n0.365880 0.847167 0.126459 H\n0.365880 0.652833 0.373541 H\n0.134120 0.152833 0.626459 H\n0.134120 0.347167 0.873541 H\n0.634819 0.826972 0.627321 H\n0.634819 0.673028 0.872679 H\n0.865181 0.173028 0.127321 H\n0.865181 0.326972 0.372679 H\n0.365181 0.173028 0.372679 H\n0.365181 0.326972 0.127321 H\n0.134819 0.826972 0.872679 H\n0.134819 0.673028 0.627321 H\n0.692233 0.920314 0.641671 H\n0.692233 0.579686 0.858329 H\n0.807767 0.079686 0.141671 H\n0.807767 0.420314 0.358329 H\n0.307767 0.079686 0.358329 H\n0.307767 0.420314 0.141671 H\n0.192233 0.920314 0.858329 H\n0.192233 0.579686 0.641671 H\n0.424632 0.364031 0.708606 H\n0.424632 0.135969 0.791394 H\n0.075368 0.635969 0.208606 H\n0.075368 0.864031 0.291394 H\n0.575368 0.635969 0.291394 H\n0.575368 0.864031 0.208606 H\n0.924632 0.364031 0.791394 H\n0.924632 0.135969 0.708606 H\n0.449029 0.395208 0.742251 H\n0.449029 0.104792 0.757749 H\n0.050971 0.604792 0.242252 H\n0.050971 0.895208 0.257748 H\n0.550971 0.604792 0.257748 H\n0.550971 0.895208 0.242252 H\n0.949029 0.395208 0.757749 H\n0.949029 0.104792 0.742251 H\n0.296571 0.629832 0.902359 H\n0.296571 0.870168 0.597641 H\n0.203429 0.370168 0.402359 H\n0.203429 0.129832 0.097641 H\n0.703429 0.370168 0.097641 H\n0.703429 0.129832 0.402359 H\n0.796571 0.629832 0.597641 H\n0.796571 0.870168 0.902359 H\n0.306761 0.513368 0.759429 H\n0.306761 0.986632 0.740571 H\n0.193239 0.486632 0.259429 H\n0.193239 0.013368 0.240571 H\n0.693239 0.486632 0.240571 H\n0.693239 0.013368 0.259429 H\n0.806761 0.513368 0.740571 H\n0.806761 0.986632 0.759429 H\n0.374818 0.598022 0.839312 C\n0.374818 0.901978 0.660688 C\n0.125182 0.401978 0.339312 C\n0.125182 0.098022 0.160688 C\n0.625182 0.401978 0.160688 C\n0.625182 0.098022 0.339312 C\n0.874818 0.598022 0.660688 C\n0.874818 0.901978 0.839312 C\n0.626552 0.985663 0.759506 C\n0.626552 0.514337 0.740494 C\n0.873448 0.014337 0.259506 C\n0.873448 0.485663 0.240494 C\n0.373448 0.014337 0.240494 C\n0.373448 0.485663 0.259506 C\n0.126552 0.985663 0.740494 C\n0.126552 0.514337 0.759506 C\n0.417449 0.677156 0.945127 S\n0.417449 0.822844 0.554873 S\n0.082551 0.322844 0.445127 S\n0.082551 0.177156 0.054873 S\n0.582551 0.322844 0.054873 S\n0.582551 0.177156 0.445127 S\n0.917449 0.677156 0.554873 S\n0.917449 0.822844 0.945127 S\n0.552541 0.828163 0.847395 S\n0.552541 0.671837 0.652605 S\n0.947459 0.171837 0.347395 S\n0.947459 0.328163 0.152605 S\n0.447459 0.171837 0.152605 S\n0.447459 0.328163 0.347395 S\n0.052541 0.828163 0.652605 S\n0.052541 0.671837 0.847395 S\n0.651451 0.095533 0.797141 N\n0.651451 0.404467 0.702859 N\n0.848549 0.904467 0.297141 N\n0.848549 0.595533 0.202859 N\n0.348549 0.904467 0.202859 N\n0.348549 0.595533 0.297141 N\n0.151451 0.095533 0.702859 N\n0.151451 0.404467 0.797141 N\n0.654087 0.901074 0.676927 N\n0.654087 0.598926 0.823073 N\n0.845913 0.098926 0.176927 N\n0.845913 0.401074 0.323073 N\n0.345913 0.098926 0.323073 N\n0.345913 0.401074 0.176927 N\n0.154087 0.901074 0.823073 N\n0.154087 0.598926 0.676927 N\n0.574886 0.531024 0.698824 N\n0.574886 0.968976 0.801176 N\n0.925114 0.468976 0.198824 N\n0.925114 0.031024 0.301176 N\n0.425114 0.468976 0.301176 N\n0.425114 0.031024 0.198824 N\n0.074886 0.531024 0.801176 N\n0.074886 0.968976 0.698824 N\n0.323682 0.578090 0.834348 N\n0.323682 0.921910 0.665652 N\n0.176318 0.421910 0.334348 N\n0.176318 0.078090 0.165652 N\n0.676318 0.421910 0.165652 N\n0.676318 0.078090 0.334348 N\n0.823682 0.578090 0.665652 N\n0.823682 0.921910 0.834348 N\n0.780401 0.332946 0.930245 N\n0.780401 0.167054 0.569755 N\n0.719599 0.667054 0.430245 N\n0.719599 0.832946 0.069755 N\n0.219599 0.667054 0.069755 N\n0.219599 0.832946 0.430245 N\n0.280401 0.332946 0.569755 N\n0.280401 0.167054 0.930245 N\n0.760244 0.418054 0.843193 O\n0.760244 0.081946 0.656807 O\n0.739756 0.581946 0.343193 O\n0.739756 0.918054 0.156807 O\n0.239756 0.581946 0.156807 O\n0.239756 0.918054 0.343193 O\n0.260244 0.418054 0.656807 O\n0.260244 0.081946 0.843193 O\n0.829845 0.311173 0.931055 O\n0.829845 0.188827 0.568945 O\n0.670155 0.688827 0.431055 O\n0.670155 0.811173 0.068945 O\n0.170155 0.688827 0.068945 O\n0.170155 0.811173 0.431055 O\n0.329845 0.311173 0.568945 O\n0.329845 0.188827 0.931055 O\n0.748128 0.272091 0.014947 O\n0.748128 0.227909 0.485053 O\n0.751872 0.727909 0.514947 O\n0.751872 0.772091 0.985053 O\n0.251872 0.727909 0.985053 O\n0.251872 0.772091 0.514947 O\n0.248128 0.272091 0.485053 O\n0.248128 0.227909 0.014947 O\n",
"nsites": 164,
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"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.39299675182027,
"density_atomic": 0.06963761155323397,
"volume": 2355.049180206753,
"volume_molar": 8.647827841419312,
"formula_full": "Zn4 H64 C16 S16 N40 O24",
"formula_reduced": "ZnH16C4S4(N5O3)2",
"formula_anonymous": "AB4C4D6E10F16",
"energy": -936.97206934,
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"updated_at": "2021-11-28T01:34:58.400000Z",
"spacegroup": 56
},
{
"id": "mp-1048520",
"created_at": "2022-09-04T14:40:24.478878Z",
"structure_string": "Ba2 Mo8 O14\n1.0\n3.408202 -5.903179 0.000000\n3.408202 5.903179 0.000000\n0.000000 0.000000 11.301117\nBa Mo O\n2 8 14\ndirect\n0.666667 0.333333 0.460462 Ba\n0.333333 0.666667 0.960462 Ba\n0.812859 0.187141 0.183311 Mo\n0.625718 0.812859 0.683311 Mo\n0.187141 0.374282 0.683311 Mo\n0.812859 0.625718 0.183311 Mo\n0.374282 0.187141 0.183311 Mo\n0.187141 0.812859 0.683311 Mo\n0.000000 0.000000 0.423140 Mo\n0.000000 0.000000 0.923140 Mo\n0.858235 0.141765 0.011383 O\n0.716470 0.858235 0.511383 O\n0.141765 0.283530 0.511383 O\n0.858235 0.716470 0.011383 O\n0.283530 0.141765 0.011383 O\n0.141765 0.858235 0.511383 O\n0.000000 0.000000 0.745225 O\n0.000000 0.000000 0.245225 O\n0.524496 0.475504 0.280381 O\n0.048991 0.524496 0.780381 O\n0.475504 0.951009 0.780381 O\n0.524496 0.048991 0.280381 O\n0.475504 0.524496 0.780381 O\n0.951009 0.475504 0.280381 O\n",
"nsites": 24,
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"formula_full": "Ba2 Mo8 O14",
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},
{
"id": "mp-1187017",
"created_at": "2022-09-04T14:40:24.520944Z",
"structure_string": "Si2 Pb6\n1.0\n3.441356 -5.960604 0.000000\n3.441356 5.960604 0.000000\n0.000000 0.000000 5.492974\nSi Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.172787 0.345575 0.250000 Pb\n0.654425 0.827213 0.250000 Pb\n0.172787 0.827213 0.250000 Pb\n0.827213 0.654425 0.750000 Pb\n0.345575 0.172787 0.750000 Pb\n0.827213 0.172787 0.750000 Pb\n",
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],
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