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{
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"results": [
{
"id": "mp-20147",
"created_at": "2022-09-04T14:44:31.311985Z",
"structure_string": "Zr4 Mn4 P4\n1.0\n3.640486 0.000000 0.000000\n0.000000 6.453392 0.000000\n0.000000 0.000000 7.534430\nZr Mn P\n4 4 4\ndirect\n0.250000 0.530758 0.675564 Zr\n0.250000 0.030758 0.824436 Zr\n0.750000 0.969242 0.175564 Zr\n0.750000 0.469242 0.324436 Zr\n0.750000 0.364854 0.940492 Mn\n0.250000 0.135146 0.440492 Mn\n0.750000 0.864854 0.559508 Mn\n0.250000 0.635146 0.059508 Mn\n0.250000 0.268412 0.126833 P\n0.250000 0.768412 0.373167 P\n0.750000 0.731588 0.873167 P\n0.750000 0.231588 0.626833 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"P"
],
"chemical_system": "Mn-P-Zr",
"density": 6.646876889942356,
"density_atomic": 0.06779277821472346,
"volume": 177.0100048413977,
"volume_molar": 8.883159709026486,
"formula_full": "Zr4 Mn4 P4",
"formula_reduced": "ZrMnP",
"formula_anonymous": "ABC",
"energy": -104.93536196,
"energy_per_atom": -8.744613496666666,
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"updated_at": "2021-11-28T01:36:47.840000Z",
"spacegroup": 62
},
{
"id": "mp-22227",
"created_at": "2022-09-04T14:42:20.529168Z",
"structure_string": "Zr4 Mn4 Si4\n1.0\n3.702111 0.000000 0.000000\n0.000000 6.594071 0.000000\n0.000000 0.000000 7.647708\nZr Mn Si\n4 4 4\ndirect\n0.250000 0.526203 0.680114 Zr\n0.250000 0.026203 0.819886 Zr\n0.750000 0.973797 0.180114 Zr\n0.750000 0.473797 0.319886 Zr\n0.750000 0.361089 0.935178 Mn\n0.250000 0.138911 0.435178 Mn\n0.750000 0.861089 0.564822 Mn\n0.250000 0.638911 0.064822 Mn\n0.250000 0.273710 0.121338 Si\n0.250000 0.773710 0.378662 Si\n0.750000 0.726290 0.878662 Si\n0.750000 0.226290 0.621338 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Zr",
"density": 6.1992821663206525,
"density_atomic": 0.0642757115965832,
"volume": 186.69571603214897,
"volume_molar": 9.369232343621583,
"formula_full": "Zr4 Mn4 Si4",
"formula_reduced": "ZrMnSi",
"formula_anonymous": "ABC",
"energy": -100.58987767,
"energy_per_atom": -8.382489805833334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -100.87387766999998,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.4704122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.163000Z",
"spacegroup": 62
},
{
"id": "mp-1014",
"created_at": "2022-09-04T14:40:51.875841Z",
"structure_string": "Zr4 Mn8\n1.0\n2.465959 -4.271167 0.000000\n2.465959 4.271167 0.000000\n0.000000 0.000000 8.251413\nZr Mn\n4 8\ndirect\n0.333333 0.666667 0.064159 Zr\n0.666667 0.333333 0.564159 Zr\n0.666667 0.333333 0.935841 Zr\n0.333333 0.666667 0.435841 Zr\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.169522 0.339043 0.750000 Mn\n0.830478 0.169522 0.250000 Mn\n0.830478 0.660957 0.250000 Mn\n0.169522 0.830478 0.750000 Mn\n0.660957 0.830478 0.750000 Mn\n0.339043 0.169522 0.250000 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"Mn"
],
"chemical_system": "Mn-Zr",
"density": 7.684765669087496,
"density_atomic": 0.06903836877873115,
"volume": 173.81638952768643,
"volume_molar": 8.722889701089315,
"formula_full": "Zr4 Mn8",
"formula_reduced": "ZrMn2",
"formula_anonymous": "AB2",
"energy": -109.70767433,
"energy_per_atom": -9.142306194166666,
"energy_above_hull": null,
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"energy_uncorrected": -109.70767433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2514615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.021000Z",
"spacegroup": 194
},
{
"id": "mp-558201",
"created_at": "2022-09-04T14:40:07.432416Z",
"structure_string": "Zr4 Mn8 Ag16 Mo24 O96\n1.0\n5.488457 0.000000 0.000000\n0.000000 19.317855 0.000000\n0.000000 0.000000 21.818844\nZr Mn Ag Mo O\n4 8 16 24 96\ndirect\n0.649417 0.000275 0.632124 Zr\n0.850583 0.999725 0.132124 Zr\n0.350583 0.500275 0.867876 Zr\n0.149417 0.499725 0.367876 Zr\n0.483590 0.962466 0.882901 Mn\n0.521738 0.266944 0.220034 Mn\n0.478262 0.766944 0.279966 Mn\n0.016410 0.037534 0.382901 Mn\n0.021738 0.233056 0.779966 Mn\n0.983590 0.537534 0.117099 Mn\n0.978262 0.733056 0.720034 Mn\n0.516410 0.462466 0.617099 Mn\n0.487453 0.787324 0.810492 Ag\n0.006890 0.220943 0.458860 Ag\n0.010128 0.223474 0.957127 Ag\n0.498474 0.921072 0.383905 Ag\n0.501526 0.421072 0.116095 Ag\n0.989872 0.723474 0.542873 Ag\n0.510128 0.276526 0.042873 Ag\n0.993110 0.720943 0.041140 Ag\n0.012547 0.212676 0.310492 Ag\n0.998474 0.578928 0.616095 Ag\n0.001526 0.078928 0.883905 Ag\n0.987453 0.712676 0.189508 Ag\n0.506890 0.279057 0.541140 Ag\n0.493110 0.779057 0.958860 Ag\n0.489872 0.776526 0.457127 Ag\n0.512547 0.287324 0.689508 Ag\n0.003637 0.175337 0.625311 Mo\n0.466054 0.813130 0.635178 Mo\n0.503637 0.324663 0.374689 Mo\n0.502383 0.092499 0.999850 Mo\n0.988372 0.396570 0.229401 Mo\n0.457681 0.586514 0.223576 Mo\n0.997617 0.907501 0.499850 Mo\n0.957681 0.913486 0.776424 Mo\n0.497617 0.592499 0.500150 Mo\n0.011628 0.896570 0.270599 Mo\n0.042319 0.413486 0.723576 Mo\n0.511628 0.603430 0.729401 Mo\n0.491638 0.086439 0.484488 Mo\n0.991638 0.413561 0.515512 Mo\n0.496363 0.824663 0.125311 Mo\n0.966054 0.686870 0.364822 Mo\n0.508362 0.586439 0.015512 Mo\n0.488372 0.103430 0.770599 Mo\n0.533946 0.313130 0.864822 Mo\n0.002383 0.407501 0.000150 Mo\n0.542319 0.086514 0.276424 Mo\n0.008362 0.913561 0.984488 Mo\n0.033946 0.186870 0.135178 Mo\n0.996363 0.675337 0.874689 Mo\n0.240851 0.368848 0.043711 O\n0.304808 0.159770 0.025019 O\n0.048958 0.957103 0.059573 O\n0.951042 0.457103 0.440427 O\n0.831562 0.466253 0.681740 O\n0.121989 0.454093 0.933383 O\n0.740851 0.131152 0.956289 O\n0.942674 0.591426 0.364751 O\n0.892016 0.333086 0.740174 O\n0.668438 0.533747 0.181740 O\n0.695066 0.317349 0.439994 O\n0.442674 0.908574 0.635249 O\n0.867929 0.952333 0.325595 O\n0.684766 0.031294 0.439522 O\n0.621989 0.045907 0.066617 O\n0.195192 0.840230 0.525019 O\n0.168438 0.966253 0.818260 O\n0.939595 0.447040 0.299323 O\n0.853736 0.207980 0.201453 O\n0.367929 0.547667 0.674405 O\n0.439595 0.052960 0.700677 O\n0.632071 0.047667 0.825595 O\n0.139139 0.717867 0.427520 O\n0.451042 0.042897 0.559573 O\n0.132071 0.452333 0.174405 O\n0.548958 0.542897 0.940427 O\n0.639139 0.782133 0.572480 O\n0.304934 0.817349 0.060006 O\n0.184766 0.468706 0.560478 O\n0.783184 0.638049 0.692836 O\n0.330779 0.037526 0.947858 O\n0.337977 0.663512 0.006096 O\n0.695668 0.894322 0.824188 O\n0.195066 0.182651 0.560006 O\n0.216816 0.138049 0.807164 O\n0.779167 0.606539 0.059821 O\n0.557326 0.408574 0.864751 O\n0.720833 0.393461 0.559821 O\n0.317739 0.234428 0.141711 O\n0.353736 0.292020 0.798547 O\n0.820669 0.701590 0.807961 O\n0.259149 0.631152 0.543711 O\n0.220833 0.106539 0.440179 O\n0.679331 0.298410 0.307961 O\n0.804808 0.340230 0.974981 O\n0.878011 0.954093 0.566617 O\n0.882385 0.087246 0.632383 O\n0.646264 0.792020 0.701453 O\n0.057326 0.091426 0.135249 O\n0.738369 0.763628 0.117277 O\n0.662023 0.163512 0.493904 O\n0.861173 0.956770 0.706479 O\n0.804934 0.682651 0.939994 O\n0.138827 0.456770 0.793521 O\n0.695192 0.659770 0.474981 O\n0.560405 0.552960 0.799323 O\n0.300431 0.671143 0.745603 O\n0.860861 0.217867 0.072480 O\n0.830779 0.462474 0.052142 O\n0.800431 0.828857 0.254397 O\n0.107984 0.833086 0.759826 O\n0.182261 0.765572 0.641711 O\n0.331562 0.033747 0.318260 O\n0.060405 0.947040 0.200677 O\n0.638827 0.043230 0.206479 O\n0.195668 0.605678 0.175812 O\n0.304332 0.394322 0.675812 O\n0.761631 0.236372 0.617277 O\n0.682261 0.734428 0.358289 O\n0.378011 0.545907 0.433383 O\n0.261631 0.263628 0.382723 O\n0.283184 0.861951 0.307164 O\n0.146264 0.707980 0.298547 O\n0.169221 0.962474 0.447858 O\n0.817739 0.265572 0.858289 O\n0.320669 0.798410 0.192039 O\n0.759149 0.868848 0.456289 O\n0.162023 0.336488 0.506096 O\n0.238369 0.736372 0.882723 O\n0.279167 0.893461 0.940179 O\n0.361173 0.543230 0.293521 O\n0.360861 0.282133 0.927520 O\n0.179331 0.201590 0.692039 O\n0.837977 0.836488 0.993904 O\n0.392016 0.166914 0.259826 O\n0.669221 0.537526 0.552142 O\n0.199569 0.328857 0.245603 O\n0.617615 0.912754 0.132383 O\n0.315234 0.531294 0.060478 O\n0.607984 0.666914 0.240174 O\n0.815234 0.968706 0.939522 O\n0.716816 0.361951 0.192836 O\n0.382385 0.412754 0.367617 O\n0.117615 0.587246 0.867617 O\n0.804332 0.105678 0.324188 O\n0.699569 0.171143 0.754397 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Zr",
"Mn",
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mn-Mo-O-Zr",
"density": 4.571570181912891,
"density_atomic": 0.0639765490639834,
"volume": 2313.347658873944,
"volume_molar": 9.413044073348212,
"formula_full": "Zr4 Mn8 Ag16 Mo24 O96",
"formula_reduced": "ZrMn2Ag4(MoO4)6",
"formula_anonymous": "AB2C4D6E24",
"energy": -1168.81932679,
"energy_per_atom": -7.897427883716217,
"energy_above_hull": null,
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"band_gap": 2.1388,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.863000Z",
"spacegroup": 19
},
{
"id": "mp-1215358",
"created_at": "2022-09-04T14:47:09.059128Z",
"structure_string": "Zr4 Mo1 C5\n1.0\n13.416791 -1.644878 0.000000\n13.416791 1.644878 0.000000\n13.215132 0.000000 2.841866\nZr Mo C\n4 1 5\ndirect\n0.102546 0.102546 0.102546 Zr\n0.700784 0.700784 0.700784 Zr\n0.299216 0.299216 0.299216 Zr\n0.897454 0.897454 0.897454 Zr\n0.500000 0.500000 0.500000 Mo\n0.598205 0.598205 0.598205 C\n0.000000 0.000000 0.000000 C\n0.401795 0.401795 0.401795 C\n0.196182 0.196182 0.196182 C\n0.803818 0.803818 0.803818 C\n",
"nsites": 10,
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"elements": [
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"Mo",
"C"
],
"chemical_system": "C-Mo-Zr",
"density": 6.895706398969666,
"density_atomic": 0.07972307867326729,
"volume": 125.43419253768978,
"volume_molar": 7.553823635789095,
"formula_full": "Zr4 Mo1 C5",
"formula_reduced": "Zr4MoC5",
"formula_anonymous": "AB4C5",
"energy": -97.22075165,
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"total_magnetization": 2.37e-05,
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"updated_at": "2021-11-28T01:37:52.377000Z",
"spacegroup": 166
},
{
"id": "mp-1246219",
"created_at": "2022-09-04T14:39:05.617042Z",
"structure_string": "Zr4 Mo4 N12\n1.0\n8.277924 2.190017 -0.316900\n-0.981184 5.772590 -0.403799\n-2.274598 -4.263348 6.314016\nZr Mo N\n4 4 12\ndirect\n0.288646 0.381776 0.973030 Zr\n0.711354 0.618224 0.026970 Zr\n0.809001 0.480058 0.628021 Zr\n0.190999 0.519942 0.371979 Zr\n0.244960 0.820472 0.881090 Mo\n0.755040 0.179528 0.118910 Mo\n0.600570 0.900251 0.387778 Mo\n0.399430 0.099749 0.612222 Mo\n0.733001 0.676028 0.450385 N\n0.266999 0.323972 0.549615 N\n0.757644 0.075087 0.318471 N\n0.242356 0.924913 0.681529 N\n0.636076 0.273923 0.660499 N\n0.363924 0.726077 0.339501 N\n0.774647 0.843763 0.911704 N\n0.225353 0.156237 0.088296 N\n0.917695 0.456142 0.180474 N\n0.082305 0.543858 0.819526 N\n0.547270 0.260980 0.951473 N\n0.452730 0.739020 0.048527 N\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.11590953295144,
"density_atomic": 0.06721392830808566,
"volume": 297.55737394676356,
"volume_molar": 8.959661950416834,
"formula_full": "Zr4 Mo4 N12",
"formula_reduced": "ZrMoN3",
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"energy": -195.49620071,
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"updated_at": "2021-11-28T01:34:28.824000Z",
"spacegroup": 2
},
{
"id": "mp-1204294",
"created_at": "2022-09-04T14:44:51.737648Z",
"structure_string": "Zr4 Mo8 O44\n1.0\n-5.971889 5.971889 6.287559\n5.971889 -5.971889 6.287559\n5.971889 5.971889 -6.287559\nZr Mo O\n4 8 44\ndirect\n0.258857 0.258857 0.000000 Zr\n0.758857 0.758857 0.000000 Zr\n0.008857 0.508857 0.500000 Zr\n0.508857 0.008857 0.500000 Zr\n0.053014 0.842796 0.861217 Mo\n0.481579 0.342796 0.789782 Mo\n0.941797 0.303014 0.710218 Mo\n0.441797 0.731579 0.638783 Mo\n0.981579 0.191797 0.138783 Mo\n0.553014 0.691797 0.210218 Mo\n0.592796 0.231579 0.289782 Mo\n0.092796 0.803014 0.361217 Mo\n0.207605 0.863693 0.013179 O\n0.350515 0.363693 0.656088 O\n0.944427 0.457605 0.843912 O\n0.444427 0.600515 0.486821 O\n0.850515 0.194427 0.986821 O\n0.707605 0.694427 0.343912 O\n0.613693 0.100515 0.156088 O\n0.113693 0.957605 0.513179 O\n0.917479 0.921418 0.716760 O\n0.704658 0.421418 0.003939 O\n0.950718 0.167479 0.496061 O\n0.450718 0.954658 0.783240 O\n0.204658 0.200718 0.283240 O\n0.417479 0.700718 0.996061 O\n0.671418 0.454658 0.503939 O\n0.171418 0.667479 0.216760 O\n0.432072 0.250152 0.171250 O\n0.578901 0.750152 0.818079 O\n0.010822 0.682072 0.681921 O\n0.510822 0.828901 0.328750 O\n0.078901 0.260822 0.828750 O\n0.932072 0.760822 0.181921 O\n0.000152 0.328901 0.318079 O\n0.500152 0.182072 0.671250 O\n0.383892 0.272768 0.882524 O\n0.890245 0.772768 0.888876 O\n0.251369 0.633892 0.611124 O\n0.751369 0.140245 0.617476 O\n0.390245 0.501369 0.117476 O\n0.883892 0.001369 0.111124 O\n0.022768 0.640245 0.388876 O\n0.522768 0.133892 0.382524 O\n0.165687 0.011740 0.832365 O\n0.679375 0.511740 0.846054 O\n0.083322 0.415687 0.653946 O\n0.583322 0.929375 0.667635 O\n0.179375 0.333322 0.167635 O\n0.665687 0.833322 0.153946 O\n0.761740 0.429375 0.346054 O\n0.261740 0.915687 0.332365 O\n0.080501 0.080501 0.000000 O\n0.580501 0.580501 0.000000 O\n0.830501 0.330501 0.500000 O\n0.330501 0.830501 0.500000 O\n",
"nsites": 56,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Zr",
"density": 3.399761125475771,
"density_atomic": 0.062434193870610055,
"volume": 896.9443910184151,
"volume_molar": 9.645581029652456,
"formula_full": "Zr4 Mo8 O44",
"formula_reduced": "ZrMo2O11",
"formula_anonymous": "AB2C11",
"energy": -424.69564416,
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"updated_at": "2021-11-28T01:36:40.813000Z",
"spacegroup": 110
},
{
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