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{
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{
"id": "mp-1216442",
"created_at": "2022-09-04T14:45:15.842891Z",
"structure_string": "U4 Al4 Fe4\n1.0\n-2.678112 -4.563978 0.000000\n-2.613436 4.526641 0.000000\n0.000000 0.000000 -8.046367\nU Al Fe\n4 4 4\ndirect\n0.657512 0.328758 0.544577 U\n0.353572 0.676779 0.416787 U\n0.353572 0.676779 0.083213 U\n0.657512 0.328758 0.955423 U\n0.993907 0.996965 0.488534 Al\n0.993907 0.996965 0.011466 Al\n0.169861 0.340352 0.750000 Al\n0.169837 0.829503 0.750000 Al\n0.657652 0.828856 0.750000 Fe\n0.829073 0.657428 0.250000 Fe\n0.829067 0.171615 0.250000 Fe\n0.334529 0.167241 0.250000 Fe\n",
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{
"id": "mp-1100938",
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"structure_string": "V6 Ga3 O15\n1.0\n5.012940 -0.137478 -0.812197\n-0.373087 7.448424 -2.985322\n-1.029128 -2.122798 9.252382\nV Ga O\n6 3 15\ndirect\n0.005584 0.006129 0.004911 V\n0.178445 0.389926 0.387037 V\n0.164495 0.683675 0.043164 V\n0.580376 0.952661 0.694132 V\n0.629364 0.046723 0.298671 V\n0.802683 0.583259 0.619162 V\n0.166388 0.246077 0.660821 Ga\n0.904881 0.345018 0.005421 Ga\n0.797827 0.727351 0.336362 Ga\n0.920490 0.011007 0.473473 O\n0.943714 0.125045 0.244516 O\n0.181908 0.315162 0.159142 O\n0.116313 0.384073 0.884442 O\n0.111838 0.432035 0.600129 O\n0.448018 0.675058 0.555941 O\n0.450283 0.793257 0.271053 O\n0.342293 0.918865 0.067269 O\n0.659980 0.118067 0.943437 O\n0.502753 0.157343 0.677818 O\n0.545495 0.321337 0.451577 O\n0.890229 0.561452 0.411773 O\n0.855933 0.611248 0.116011 O\n0.856175 0.686558 0.849999 O\n0.944537 0.908674 0.743738 O\n",
"nsites": 24,
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"volume": 305.9359201944807,
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"formula_full": "V6 Ga3 O15",
"formula_reduced": "V2GaO5",
"formula_anonymous": "AB2C5",
"energy": -191.72414047,
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"updated_at": "2021-11-28T01:37:52.835000Z",
"spacegroup": 1
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{
"id": "mp-1369997",
"created_at": "2022-09-04T14:43:00.778288Z",
"structure_string": "Zn2 W4 O10\n1.0\n4.000920 0.000000 0.000000\n0.000000 6.668236 0.000000\n0.000000 0.000000 11.722855\nZn W O\n2 4 10\ndirect\n0.500000 0.610614 0.000000 Zn\n0.000000 0.389386 0.500000 Zn\n0.000000 0.116553 0.840010 W\n0.500000 0.883447 0.659990 W\n0.500000 0.883447 0.340010 W\n0.000000 0.116553 0.159990 W\n0.500000 0.961851 0.500000 O\n0.000000 0.038149 0.000000 O\n0.500000 0.036654 0.816229 O\n0.000000 0.963346 0.683771 O\n0.500000 0.036654 0.183771 O\n0.000000 0.963346 0.316229 O\n0.000000 0.376047 0.176077 O\n0.500000 0.623953 0.323923 O\n0.500000 0.623953 0.676077 O\n0.000000 0.376047 0.823923 O\n",
"nsites": 16,
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"elements": [
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"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 5.4483504577038415,
"density_atomic": 0.05115825943789797,
"volume": 312.75497203775507,
"volume_molar": 11.771590406257658,
"formula_full": "Zn2 W4 O10",
"formula_reduced": "ZnW2O5",
"formula_anonymous": "AB2C5",
"energy": -127.81642562,
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"updated_at": "2021-11-28T01:36:08.993000Z",
"spacegroup": 59
},
{
"id": "mp-1294847",
"created_at": "2022-09-04T14:42:06.180386Z",
"structure_string": "Sr4 V2 Mo2 O12\n1.0\n-0.000948 3.996896 3.980388\n-0.000941 -3.996803 3.980295\n8.041251 -0.000011 -0.002042\nSr V Mo O\n4 2 2 12\ndirect\n0.499904 0.999862 0.250115 Sr\n0.500096 0.000138 0.749885 Sr\n0.999895 0.499881 0.250108 Sr\n0.000106 0.500120 0.749892 Sr\n0.999999 0.999998 0.500002 V\n0.000000 0.000000 0.000001 V\n0.500000 0.500000 0.999999 Mo\n0.500000 0.500001 0.500000 Mo\n0.999926 0.999985 0.249999 O\n0.000073 0.000016 0.750001 O\n0.499868 0.499851 0.249997 O\n0.500132 0.500148 0.750002 O\n0.237138 0.237122 0.000323 O\n0.237211 0.237250 0.500102 O\n0.762862 0.762878 0.999676 O\n0.762789 0.762750 0.499897 O\n0.249848 0.750158 0.999993 O\n0.249890 0.750069 0.499996 O\n0.750152 0.249842 0.000007 O\n0.750110 0.249930 0.500005 O\n",
"nsites": 20,
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"elements": [
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"volume": 255.85370945060475,
"volume_molar": 7.703935261398421,
"formula_full": "Sr4 V2 Mo2 O12",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:40.426000Z",
"spacegroup": 65
},
{
"id": "mp-1105139",
"created_at": "2022-09-04T14:44:27.352482Z",
"structure_string": "Zr12 Sb4\n1.0\n-5.719655 5.719655 2.858735\n5.719655 -5.719655 2.858735\n5.719655 5.719655 -2.858735\nZr Sb\n12 4\ndirect\n0.319991 0.133255 0.024314 Zr\n0.108941 0.295677 0.975686 Zr\n0.704323 0.680009 0.813264 Zr\n0.866745 0.891059 0.186736 Zr\n0.665472 0.998765 0.618392 Zr\n0.380373 0.047080 0.381608 Zr\n0.952920 0.334528 0.333293 Zr\n0.001235 0.619627 0.666707 Zr\n0.545471 0.947486 0.969005 Zr\n0.978481 0.576465 0.030995 Zr\n0.423535 0.454529 0.402015 Zr\n0.052514 0.021519 0.597985 Zr\n0.235400 0.491141 0.675565 Sb\n0.815577 0.559836 0.324435 Sb\n0.440164 0.764600 0.255741 Sb\n0.508859 0.184423 0.744259 Sb\n",
"nsites": 16,
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"density": 7.021135307420084,
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"formula_full": "Zr12 Sb4",
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"updated_at": "2021-11-28T01:36:38.072000Z",
"spacegroup": 82
},
{
"id": "mp-715275",
"created_at": "2022-09-04T14:42:27.146584Z",
"structure_string": "Fe12 O16\n1.0\n2.955816 0.000000 0.000000\n0.000000 9.795416 -0.025040\n0.000000 -0.024577 10.005453\nFe O\n12 16\ndirect\n0.674891 0.137933 0.751994 Fe\n0.720962 0.365578 0.248200 Fe\n0.279038 0.865578 0.248200 Fe\n0.325109 0.637933 0.751994 Fe\n0.771185 0.881463 0.573554 Fe\n0.228815 0.381463 0.573554 Fe\n0.210171 0.382189 0.924967 Fe\n0.244744 0.116603 0.425033 Fe\n0.254785 0.117595 0.076498 Fe\n0.755256 0.616603 0.425033 Fe\n0.789829 0.882189 0.924967 Fe\n0.745215 0.617595 0.076498 Fe\n0.247096 0.477882 0.385892 O\n0.287483 0.020994 0.887659 O\n0.233839 0.478839 0.113222 O\n0.752903 0.977882 0.385892 O\n0.712517 0.520994 0.887659 O\n0.766161 0.978839 0.113222 O\n0.733079 0.518922 0.609059 O\n0.266921 0.018922 0.609059 O\n0.225163 0.210810 0.250868 O\n0.820235 0.791226 0.750287 O\n0.179765 0.291226 0.750287 O\n0.774837 0.710810 0.250868 O\n0.271631 0.751294 0.002001 O\n0.730595 0.248671 0.500765 O\n0.269405 0.748671 0.500765 O\n0.728369 0.251294 0.002001 O\n",
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"formula_full": "Fe12 O16",
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{
"id": "mp-776765",
"created_at": "2022-09-04T14:41:57.249124Z",
"structure_string": "V3 Cr1 Sn2 P6 O24\n1.0\n7.899931 -4.301911 0.000000\n7.899931 4.301911 0.000000\n5.557324 0.000000 7.073295\nV Cr Sn P O\n3 1 2 6 24\ndirect\n0.647905 0.647905 0.647905 V\n0.852990 0.852990 0.852990 V\n0.351944 0.351944 0.351944 V\n0.147049 0.147049 0.147049 Cr\n0.001963 0.001963 0.001963 Sn\n0.500888 0.500888 0.500888 Sn\n0.249767 0.534329 0.963931 P\n0.963931 0.249767 0.534329 P\n0.534329 0.963931 0.249767 P\n0.463843 0.036619 0.749903 P\n0.036619 0.749903 0.463843 P\n0.749903 0.463843 0.036619 P\n0.129540 0.283389 0.508332 O\n0.508332 0.129540 0.283389 O\n0.283389 0.508332 0.129540 O\n0.076363 0.720153 0.937725 O\n0.221765 0.370447 0.986469 O\n0.424836 0.564562 0.779299 O\n0.937725 0.076363 0.720153 O\n0.779299 0.424836 0.564562 O\n0.629051 0.008901 0.783383 O\n0.564562 0.779299 0.424836 O\n0.279652 0.058701 0.923511 O\n0.008901 0.783383 0.629051 O\n0.986469 0.221765 0.370447 O\n0.720153 0.937725 0.076363 O\n0.438371 0.220618 0.575112 O\n0.370447 0.986469 0.221765 O\n0.220618 0.575112 0.438371 O\n0.058701 0.923511 0.279652 O\n0.575112 0.438371 0.220618 O\n0.783383 0.629051 0.008901 O\n0.923511 0.279652 0.058701 O\n0.712763 0.494245 0.871655 O\n0.494245 0.871655 0.712763 O\n0.871655 0.712763 0.494245 O\n",
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{
"id": "mp-1517924",
"created_at": "2022-09-04T14:44:25.684735Z",
"structure_string": "Ba1 Sr1 Tb1 Zr1 O6\n1.0\n-0.000000 -4.342379 -4.342379\n4.342379 -0.000000 -4.342379\n4.342379 -4.342379 -0.000000\nBa Sr Tb Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 Zr\n0.742295 0.257705 0.257705 O\n0.257705 0.742295 0.742295 O\n0.742295 0.257705 0.742295 O\n0.257705 0.742295 0.257705 O\n0.742295 0.742295 0.257705 O\n0.257705 0.257705 0.742295 O\n",
"nsites": 10,
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"volume": 163.76201475838025,
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"formula_full": "Ba1 Sr1 Tb1 Zr1 O6",
"formula_reduced": "BaSrTbZrO6",
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"energy": -79.88725011,
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},
{
"id": "mp-531674",
"created_at": "2022-09-04T14:44:03.246153Z",
"structure_string": "Al28 Fe14 O56\n1.0\n5.061534 0.021589 2.909110\n1.707532 4.764863 2.909110\n-0.023831 -0.016851 40.765190\nAl Fe O\n28 14 56\ndirect\n0.136230 0.136230 0.014936 Al\n0.507862 0.507862 0.997458 Al\n0.499545 0.499545 0.071395 Al\n0.494924 0.998577 0.215269 Al\n0.491315 0.491315 0.145355 Al\n0.494086 0.494086 0.215274 Al\n0.500166 0.000115 0.357199 Al\n0.862923 0.862923 0.127869 Al\n0.497887 0.497887 0.286028 Al\n0.998577 0.494924 0.215269 Al\n0.499483 0.499483 0.357389 Al\n0.499588 0.999665 0.499929 Al\n0.499729 0.499729 0.428593 Al\n0.000115 0.500166 0.357199 Al\n0.498725 0.498725 0.500303 Al\n0.503586 0.002732 0.643037 Al\n0.501125 0.501125 0.571480 Al\n0.999665 0.499588 0.499929 Al\n0.504426 0.504426 0.642435 Al\n0.998754 0.498508 0.785563 Al\n0.498508 0.998754 0.785563 Al\n0.500412 0.500412 0.714257 Al\n0.002732 0.503586 0.643037 Al\n0.498325 0.498325 0.785772 Al\n0.504280 0.000692 0.927545 Al\n0.501288 0.501288 0.856806 Al\n0.505073 0.505073 0.927565 Al\n0.000692 0.504280 0.927545 Al\n0.126223 0.126223 0.159553 Fe\n0.499516 0.999513 0.071411 Fe\n0.119616 0.119616 0.305074 Fe\n0.999513 0.499516 0.071411 Fe\n0.123552 0.123552 0.446627 Fe\n0.127815 0.127815 0.589250 Fe\n0.874435 0.874435 0.267553 Fe\n0.125100 0.125100 0.731717 Fe\n0.874406 0.874406 0.411006 Fe\n0.124801 0.124801 0.875223 Fe\n0.875587 0.875587 0.553614 Fe\n0.876624 0.876624 0.696561 Fe\n0.878521 0.878521 0.837893 Fe\n0.873001 0.873001 0.983259 Fe\n0.277687 0.277687 0.028113 O\n0.281254 0.281254 0.099902 O\n0.280043 0.749323 0.032003 O\n0.749323 0.280043 0.032003 O\n0.258857 0.258857 0.182699 O\n0.249783 0.718970 0.110824 O\n0.718970 0.249783 0.110824 O\n0.253571 0.699896 0.182970 O\n0.261444 0.261444 0.244608 O\n0.717766 0.717766 0.042919 O\n0.699896 0.253571 0.182970 O\n0.721430 0.721430 0.114700 O\n0.266407 0.266407 0.323566 O\n0.298726 0.734220 0.247304 O\n0.734220 0.298726 0.247304 O\n0.266370 0.701691 0.323691 O\n0.740040 0.740040 0.182529 O\n0.266193 0.266193 0.386163 O\n0.701691 0.266370 0.323691 O\n0.730571 0.730571 0.248072 O\n0.266043 0.266043 0.466368 O\n0.297308 0.737124 0.390337 O\n0.737124 0.297308 0.390337 O\n0.734127 0.734127 0.327859 O\n0.265455 0.265455 0.528964 O\n0.265676 0.702653 0.466502 O\n0.733831 0.733831 0.390734 O\n0.702653 0.265676 0.466502 O\n0.267435 0.267435 0.609723 O\n0.296912 0.733772 0.533627 O\n0.733772 0.296912 0.533627 O\n0.270914 0.270914 0.671760 O\n0.268593 0.705983 0.609215 O\n0.732011 0.732011 0.471083 O\n0.705983 0.268593 0.609215 O\n0.735316 0.735316 0.533180 O\n0.265939 0.265939 0.751935 O\n0.299422 0.739462 0.676059 O\n0.739462 0.299422 0.676059 O\n0.737880 0.737880 0.613908 O\n0.264556 0.264556 0.814984 O\n0.261316 0.701942 0.752637 O\n0.701942 0.261316 0.752637 O\n0.734185 0.734185 0.677073 O\n0.268513 0.268513 0.894780 O\n0.296802 0.732498 0.819271 O\n0.259117 0.259117 0.960301 O\n0.732498 0.296802 0.819271 O\n0.730910 0.730910 0.756770 O\n0.265099 0.700514 0.895537 O\n0.700514 0.265099 0.895537 O\n0.732838 0.732838 0.819074 O\n0.299276 0.745575 0.959867 O\n0.745575 0.299276 0.959867 O\n0.737722 0.737722 0.898258 O\n0.740307 0.740307 0.960135 O\n",
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"elements": [
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],
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"density": 4.114008729588097,
"density_atomic": 0.09978153789677845,
"volume": 982.1456159693449,
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"formula_full": "Al28 Fe14 O56",
"formula_reduced": "Al2FeO4",
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"updated_at": "2021-11-28T01:36:31.460000Z",
"spacegroup": 12
},
{
"id": "mp-1273748",
"created_at": "2022-09-04T14:44:58.515879Z",
"structure_string": "Li2 V2 C4 O12\n1.0\n-0.000013 -4.677555 0.011196\n3.973632 2.330198 5.367246\n-3.973608 2.330176 5.367237\nLi V C O\n2 2 4 12\ndirect\n0.749990 0.082177 0.417872 Li\n0.250008 0.582125 0.917825 Li\n0.499994 0.158237 0.841762 V\n0.000027 0.658165 0.341840 V\n0.120503 0.119621 0.117301 C\n0.620233 0.619309 0.617820 C\n0.379771 0.382178 0.380692 C\n0.879489 0.882702 0.880377 C\n0.524715 0.518662 0.241136 O\n0.024344 0.018772 0.741026 O\n0.487676 0.471606 0.758417 O\n0.989623 0.972206 0.258694 O\n0.010366 0.741309 0.027792 O\n0.512325 0.241581 0.528397 O\n0.099363 0.388104 0.371836 O\n0.598786 0.889034 0.871921 O\n0.401211 0.128075 0.110968 O\n0.900631 0.628167 0.611888 O\n0.975652 0.258972 0.981228 O\n0.475291 0.758865 0.481341 O\n",
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"elements": [
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],
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"formula_full": "Li2 V2 C4 O12",
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},
{
"id": "mp-765733",
"created_at": "2022-09-04T14:47:11.717049Z",
"structure_string": "Mn8 O14 F2\n1.0\n8.951770 0.109851 0.000000\n0.061444 5.494241 0.000000\n0.000000 0.000000 4.967757\nMn O F\n8 14 2\ndirect\n0.004209 0.165135 0.259626 Mn\n0.000676 0.848277 0.736222 Mn\n0.245791 0.334865 0.759626 Mn\n0.249324 0.651723 0.236222 Mn\n0.509980 0.867481 0.756236 Mn\n0.499120 0.143778 0.249648 Mn\n0.750880 0.356222 0.749648 Mn\n0.740020 0.632519 0.256236 Mn\n0.109974 0.108159 0.923663 O\n0.115647 0.889196 0.411268 O\n0.140026 0.391841 0.423663 O\n0.134353 0.610804 0.911268 O\n0.367885 0.385328 0.076155 O\n0.386520 0.110298 0.579731 O\n0.388238 0.893050 0.074109 O\n0.620345 0.112214 0.925881 O\n0.618974 0.889265 0.424574 O\n0.629655 0.387786 0.425881 O\n0.631026 0.610735 0.924574 O\n0.863480 0.389702 0.079731 O\n0.861762 0.606950 0.574109 O\n0.882115 0.114672 0.576155 O\n0.373698 0.623171 0.582885 F\n0.876302 0.876829 0.082885 F\n",
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"formula_full": "Mn8 O14 F2",
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{
"id": "mp-1220900",
"created_at": "2022-09-04T14:45:53.189717Z",
"structure_string": "Na1 La9 Ge6 O26\n1.0\n4.990449 -8.643710 0.000000\n4.990449 8.643710 0.000000\n0.000000 0.000000 7.318298\nNa La Ge O\n1 9 6 26\ndirect\n0.000000 0.000000 0.494133 Na\n0.333333 0.666667 0.998593 La\n0.333333 0.666667 0.500589 La\n0.000000 0.000000 0.001502 La\n0.903144 0.564774 0.748857 La\n0.435226 0.338369 0.748857 La\n0.661631 0.096856 0.748857 La\n0.426378 0.101394 0.250748 La\n0.898606 0.324984 0.250748 La\n0.675016 0.573622 0.250748 La\n0.039566 0.303277 0.747290 Ge\n0.696723 0.736289 0.747290 Ge\n0.263711 0.960434 0.747290 Ge\n0.293781 0.358366 0.248815 Ge\n0.641634 0.935415 0.248815 Ge\n0.064585 0.706219 0.248815 Ge\n0.159918 0.508636 0.748947 O\n0.491364 0.651282 0.748947 O\n0.348718 0.840082 0.748947 O\n0.181724 0.158040 0.242505 O\n0.841960 0.023684 0.242505 O\n0.976316 0.818276 0.242505 O\n0.194280 0.465924 0.250227 O\n0.534076 0.728357 0.250227 O\n0.271643 0.805720 0.250227 O\n0.146679 0.207709 0.759842 O\n0.792291 0.938970 0.759842 O\n0.061030 0.853321 0.759842 O\n0.913903 0.240811 0.940678 O\n0.759189 0.673092 0.940678 O\n0.326908 0.086097 0.940678 O\n0.419317 0.430732 0.441235 O\n0.569268 0.988585 0.441235 O\n0.011415 0.580683 0.441235 O\n0.422385 0.433784 0.058228 O\n0.566216 0.988601 0.058228 O\n0.011399 0.577615 0.058228 O\n0.908117 0.250440 0.562956 O\n0.749560 0.657677 0.562956 O\n0.342323 0.091883 0.562956 O\n0.666667 0.333333 0.753649 O\n0.666667 0.333333 0.250542 O\n",
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],
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"volume": 631.3641161502424,
"volume_molar": 9.052770424451783,
"formula_full": "Na1 La9 Ge6 O26",
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"spacegroup": 143
}
]
}