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{
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{
"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": [
"Zr",
"Mo",
"O"
],
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"volume": 896.9443910184151,
"volume_molar": 9.645581029652456,
"formula_full": "Zr4 Mo8 O44",
"formula_reduced": "ZrMo2O11",
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"energy": -424.69564416,
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"updated_at": "2021-11-28T01:36:40.813000Z",
"spacegroup": 110
},
{
"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,
"nelements": 3,
"elements": [
"Zr",
"Mo",
"N"
],
"chemical_system": "Mo-N-Zr",
"density": 5.11590953295144,
"density_atomic": 0.06721392830808566,
"volume": 297.55737394676356,
"volume_molar": 8.959661950416834,
"formula_full": "Zr4 Mo4 N12",
"formula_reduced": "ZrMoN3",
"formula_anonymous": "ABC3",
"energy": -195.49620071,
"energy_per_atom": -9.7748100355,
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"updated_at": "2021-11-28T01:34:28.824000Z",
"spacegroup": 2
},
{
"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": [
"Zr",
"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-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,
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"elements": [
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"density": 4.571570181912891,
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"volume": 2313.347658873944,
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"formula_full": "Zr4 Mn8 Ag16 Mo24 O96",
"formula_reduced": "ZrMn2Ag4(MoO4)6",
"formula_anonymous": "AB2C4D6E24",
"energy": -1168.81932679,
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"spacegroup": 19
},
{
"id": "mp-1014",
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"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,
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],
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"density": 7.684765669087496,
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"volume": 173.81638952768643,
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"formula_full": "Zr4 Mn8",
"formula_reduced": "ZrMn2",
"formula_anonymous": "AB2",
"energy": -109.70767433,
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"updated_at": "2021-11-28T01:35:18.021000Z",
"spacegroup": 194
},
{
"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",
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"formula_full": "Zr4 Mn4 Si4",
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},
{
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"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",
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"P"
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"formula_full": "Zr4 Mn4 P4",
"formula_reduced": "ZrMnP",
"formula_anonymous": "ABC",
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},
{
"id": "mp-1215315",
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"structure_string": "Zr4 Mn4 Ni4\n1.0\n2.433147 -4.372490 0.000000\n2.433147 4.372490 0.000000\n0.000000 0.000000 8.054999\nZr Mn Ni\n4 4 4\ndirect\n0.335112 0.664888 0.188053 Zr\n0.664142 0.335858 0.310532 Zr\n0.664142 0.335858 0.689468 Zr\n0.335112 0.664888 0.811947 Zr\n0.004481 0.995519 0.244447 Mn\n0.004481 0.995519 0.755553 Mn\n0.827767 0.666584 0.000000 Mn\n0.333416 0.172233 0.000000 Mn\n0.828523 0.171477 0.000000 Ni\n0.167626 0.331884 0.500000 Ni\n0.668116 0.832374 0.500000 Ni\n0.165652 0.834348 0.500000 Ni\n",
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],
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"spacegroup": 38
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{
"id": "mp-1247538",
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"structure_string": "Zr4 Mn4 N8\n1.0\n6.383050 0.000000 0.000000\n0.000000 7.390480 0.000000\n0.000000 0.000000 4.441506\nZr Mn N\n4 4 8\ndirect\n0.594869 0.370302 0.935534 Zr\n0.405131 0.629698 0.435534 Zr\n0.905131 0.870302 0.435534 Zr\n0.094869 0.129698 0.935534 Zr\n0.578225 0.873032 0.935808 Mn\n0.421775 0.126968 0.435808 Mn\n0.921775 0.373032 0.435808 Mn\n0.078225 0.626968 0.935808 Mn\n0.582457 0.378251 0.435605 N\n0.417543 0.621749 0.935605 N\n0.917543 0.878251 0.935605 N\n0.082457 0.121749 0.435605 N\n0.571818 0.878853 0.434052 N\n0.428182 0.121147 0.934052 N\n0.928182 0.378853 0.934052 N\n0.071818 0.621147 0.434052 N\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:03.402000Z",
"spacegroup": 62
},
{
"id": "mp-20059",
"created_at": "2022-09-04T14:40:20.845354Z",
"structure_string": "Zr4 Mn4 Ge4\n1.0\n3.799786 0.000000 0.000000\n0.000000 6.743137 0.000000\n0.000000 0.000000 7.839903\nZr Mn Ge\n4 4 4\ndirect\n0.250000 0.533069 0.678969 Zr\n0.250000 0.033069 0.821031 Zr\n0.750000 0.966931 0.178969 Zr\n0.750000 0.466931 0.321031 Zr\n0.750000 0.866275 0.561781 Mn\n0.250000 0.133725 0.438219 Mn\n0.750000 0.366275 0.938219 Mn\n0.250000 0.633725 0.061781 Mn\n0.750000 0.737992 0.875819 Ge\n0.250000 0.762008 0.375819 Ge\n0.250000 0.262008 0.124181 Ge\n0.750000 0.237992 0.624181 Ge\n",
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"chemical_system": "Ge-Mn-Zr",
"density": 7.234835394317547,
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"formula_full": "Zr4 Mn4 Ge4",
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"updated_at": "2021-11-28T01:34:54.213000Z",
"spacegroup": 62
},
{
"id": "mp-1216045",
"created_at": "2022-09-04T14:39:14.729185Z",
"structure_string": "Zr4 Mn4 Ga4\n1.0\n2.569793 -4.394457 0.000000\n2.569793 4.394457 0.000000\n0.000000 0.000000 8.460991\nZr Mn Ga\n4 4 4\ndirect\n0.334587 0.665413 0.192175 Zr\n0.670411 0.329589 0.323783 Zr\n0.670411 0.329589 0.676217 Zr\n0.334587 0.665413 0.807825 Zr\n0.835264 0.164736 0.000000 Mn\n0.185108 0.375070 0.500000 Mn\n0.624930 0.814892 0.500000 Mn\n0.175312 0.824688 0.500000 Mn\n0.994551 0.005449 0.267334 Ga\n0.994551 0.005449 0.732666 Ga\n0.832989 0.654158 0.000000 Ga\n0.345842 0.167011 0.000000 Ga\n",
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],
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"volume": 191.09731706729266,
"volume_molar": 9.590124518646556,
"formula_full": "Zr4 Mn4 Ga4",
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"updated_at": "2021-11-28T01:34:42.940000Z",
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{
"id": "mp-1215321",
"created_at": "2022-09-04T14:46:27.506545Z",
"structure_string": "Zr4 Mn4 Fe4\n1.0\n2.473143 -4.326735 0.000000\n2.473143 4.326735 0.000000\n0.000000 0.000000 8.058108\nZr Mn Fe\n4 4 4\ndirect\n0.333414 0.666586 0.315293 Zr\n0.666468 0.333532 0.188338 Zr\n0.666468 0.333532 0.811662 Zr\n0.333414 0.666586 0.684707 Zr\n0.663316 0.829453 0.000000 Mn\n0.170547 0.336684 0.000000 Mn\n0.999206 0.000794 0.254362 Mn\n0.999206 0.000794 0.745638 Mn\n0.830962 0.169038 0.500000 Fe\n0.340227 0.169848 0.500000 Fe\n0.830152 0.659773 0.500000 Fe\n0.168368 0.831632 0.000000 Fe\n",
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]
}