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{
"id": "mp-27506",
"created_at": "2022-09-04T14:43:37.529626Z",
"structure_string": "K6 W4 Cl18\n1.0\n3.716664 -6.437451 0.000000\n3.716664 6.437451 0.000000\n0.000000 0.000000 16.305210\nK W Cl\n6 4 18\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.333333 0.666667 0.571090 K\n0.666667 0.333333 0.071090 K\n0.333333 0.666667 0.928910 K\n0.666667 0.333333 0.428910 K\n0.333333 0.666667 0.322895 W\n0.666667 0.333333 0.822895 W\n0.666667 0.333333 0.677105 W\n0.333333 0.666667 0.177105 W\n0.121397 0.359331 0.096380 Cl\n0.762066 0.121397 0.596380 Cl\n0.359331 0.237934 0.596380 Cl\n0.640669 0.762066 0.096380 Cl\n0.237934 0.878603 0.096380 Cl\n0.878603 0.640669 0.596380 Cl\n0.878603 0.640669 0.903620 Cl\n0.237934 0.878603 0.403620 Cl\n0.640669 0.762066 0.403620 Cl\n0.359331 0.237934 0.903620 Cl\n0.439069 0.431837 0.250000 Cl\n0.007232 0.439069 0.750000 Cl\n0.431837 0.992768 0.750000 Cl\n0.568163 0.007232 0.250000 Cl\n0.992768 0.560931 0.250000 Cl\n0.560931 0.568163 0.750000 Cl\n0.121397 0.359331 0.403620 Cl\n0.762066 0.121397 0.903620 Cl\n",
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{
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"structure_string": "Al3 P3 O12\n1.0\n2.697132 -4.671570 0.000000\n2.697132 4.671570 0.000000\n0.000000 0.000000 10.879335\nAl P O\n3 3 12\ndirect\n0.000000 0.500000 0.833333 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.166667 Al\n0.500000 0.500000 0.666667 P\n0.000000 0.500000 0.333333 P\n0.500000 0.000000 0.000000 P\n0.562741 0.265245 0.266860 O\n0.734755 0.297496 0.600194 O\n0.265245 0.702504 0.600194 O\n0.265245 0.562741 0.066473 O\n0.562741 0.297496 0.399806 O\n0.297496 0.562741 0.933527 O\n0.437259 0.734755 0.266860 O\n0.734755 0.437259 0.066473 O\n0.437259 0.702504 0.399806 O\n0.702504 0.437259 0.933527 O\n0.702504 0.265245 0.733140 O\n0.297496 0.734755 0.733140 O\n",
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"density_atomic": 0.06565610228592225,
"volume": 274.15578100589585,
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"formula_full": "Al3 P3 O12",
"formula_reduced": "AlPO4",
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"updated_at": "2021-11-28T01:36:29Z",
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{
"id": "mp-1235545",
"created_at": "2022-09-04T14:43:37.752660Z",
"structure_string": "Ba2 Li1 Y2 Fe4 O10\n1.0\n3.875271 0.025059 -0.063467\n0.028112 8.170840 -0.380279\n-0.103336 -0.425778 8.410881\nBa Li Y Fe O\n2 1 2 4 10\ndirect\n0.981982 0.058712 0.508662 Ba\n0.985069 0.964449 0.004233 Ba\n0.738374 0.401588 0.685097 Li\n0.994945 0.513836 0.000095 Y\n0.047930 0.534693 0.446358 Y\n0.507290 0.770992 0.244307 Fe\n0.456159 0.206251 0.836049 Fe\n0.509189 0.285909 0.236088 Fe\n0.508451 0.729540 0.729840 Fe\n0.527454 0.703934 0.465436 O\n0.527065 0.347896 0.492023 O\n0.495550 0.725656 0.000366 O\n0.493301 0.381926 0.013292 O\n0.979764 0.603933 0.730800 O\n0.006877 0.337946 0.234521 O\n0.010166 0.696566 0.231809 O\n0.959280 0.248408 0.802782 O\n0.494303 0.005276 0.260842 O\n0.460175 0.974154 0.744066 O\n",
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"formula_full": "Ba2 Li1 Y2 Fe4 O10",
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{
"id": "mp-583981",
"created_at": "2022-09-04T14:43:37.812226Z",
"structure_string": "Li2 Mo1 P2 O8\n1.0\n2.472991 -4.283346 0.000000\n2.472991 4.283346 0.000000\n0.000000 0.000000 7.447842\nLi Mo P O\n2 1 2 8\ndirect\n0.333333 0.666667 0.189155 Li\n0.666667 0.333333 0.810845 Li\n0.000000 0.000000 0.500000 Mo\n0.333333 0.666667 0.739872 P\n0.666667 0.333333 0.260128 P\n0.045585 0.685927 0.664186 O\n0.314073 0.359658 0.664186 O\n0.666667 0.333333 0.060544 O\n0.640342 0.954415 0.664186 O\n0.685927 0.640342 0.335814 O\n0.954415 0.314073 0.335814 O\n0.333333 0.666667 0.939456 O\n0.359658 0.045585 0.335814 O\n",
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"density": 3.154739314866931,
"density_atomic": 0.08239051332918021,
"volume": 157.78515601741975,
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"formula_full": "Li2 Mo1 P2 O8",
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"energy": -98.29967913,
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"updated_at": "2021-11-28T01:36:21.423000Z",
"spacegroup": 147
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{
"id": "mp-1234500",
"created_at": "2022-09-04T14:43:37.939118Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.566699 0.087105 -0.040911\n0.552176 9.785729 1.088530\n-0.324199 -0.581576 11.302613\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.834792 0.640220 0.067532 Mg\n0.023792 0.485614 0.399654 Au\n0.014611 0.020228 0.994662 Au\n0.979954 0.417030 0.818459 Au\n0.027107 0.993437 0.488943 Au\n0.725047 0.897831 0.243257 Se\n0.230306 0.724179 0.884318 Se\n0.766545 0.311297 0.077318 Se\n0.263813 0.124398 0.732238 Se\n0.307471 0.486267 0.682212 Cl\n0.513706 0.523616 0.355759 Cl\n0.264434 0.192445 0.461575 Cl\n0.757034 0.805268 0.514179 Cl\n0.688413 0.003649 0.110355 O\n0.655604 0.361536 0.929418 O\n0.907795 0.755230 0.201079 O\n0.089389 0.204528 0.053816 O\n0.939944 0.445627 0.122684 O\n0.941185 0.832585 0.937157 O\n0.404954 0.674788 0.015664 O\n0.947790 0.233140 0.751160 O\n0.014026 0.980561 0.310867 O\n0.956033 0.602622 0.889025 O\n0.332326 0.041445 0.872602 O\n0.066707 0.998707 0.669403 O\n",
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"formula_full": "Mg1 Au4 Se4 Cl4 O12",
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{
"id": "mp-1105171",
"created_at": "2022-09-04T14:43:37.995045Z",
"structure_string": "Ce5 Fe2 B6\n1.0\n-2.657001 -4.602060 0.000000\n-5.314002 0.000000 0.000000\n-2.657001 -1.534020 -7.958151\nCe Fe B\n5 2 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.747220 0.747220 0.758340 Ce\n0.252780 0.252780 0.241660 Ce\n0.585786 0.585786 0.242641 Ce\n0.414214 0.414214 0.757359 Ce\n0.883177 0.883177 0.350471 Fe\n0.116823 0.116823 0.649530 Fe\n0.500000 0.168211 0.500000 B\n0.831789 0.500000 0.500000 B\n0.168211 0.831789 0.500000 B\n0.168211 0.500000 0.500000 B\n0.831789 0.168211 0.500000 B\n0.500000 0.831789 0.500000 B\n",
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"volume": 194.61941615786964,
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"formula_full": "Ce5 Fe2 B6",
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"updated_at": "2021-11-28T01:36:19.615000Z",
"spacegroup": 166
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{
"id": "mp-12664",
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"structure_string": "Be12 Au1\n1.0\n-3.660809 3.660809 2.142734\n3.660809 -3.660809 2.142734\n3.660809 3.660809 -2.142734\nBe Au\n12 1\ndirect\n0.000000 0.000000 0.500000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.648758 0.000000 0.648758 Be\n0.000000 0.648758 0.648758 Be\n0.000000 0.351242 0.351242 Be\n0.351242 0.000000 0.351242 Be\n0.735438 0.500000 0.235438 Be\n0.500000 0.735438 0.235438 Be\n0.500000 0.264562 0.764562 Be\n0.264562 0.500000 0.764562 Be\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "Ta8 Ti8 Ni8 C4\n1.0\n-4.086935 4.086935 5.747229\n4.086935 -4.086935 5.747229\n4.086935 4.086935 -5.747229\nTa Ti Ni C\n8 8 8 4\ndirect\n0.315431 0.315431 0.000000 Ta\n0.684569 0.684569 0.000000 Ta\n0.567603 0.067603 0.135206 Ta\n0.932397 0.432397 0.864794 Ta\n0.932397 0.067603 0.500000 Ta\n0.567603 0.432397 0.500000 Ta\n0.933322 0.433322 0.500000 Ta\n0.566678 0.066678 0.500000 Ta\n0.126357 0.377740 0.251382 Ti\n0.125025 0.873643 0.251382 Ti\n0.622260 0.873643 0.748618 Ti\n0.126357 0.874975 0.748618 Ti\n0.683250 0.683250 0.366500 Ti\n0.316750 0.316750 0.633500 Ti\n0.316750 0.683250 0.000000 Ti\n0.683250 0.316750 0.000000 Ti\n0.919759 0.759428 0.839670 Ni\n0.919911 0.080241 0.839670 Ni\n0.240572 0.080241 0.160330 Ni\n0.919759 0.080089 0.160330 Ni\n0.338494 0.012333 0.673839 Ni\n0.335345 0.661506 0.673839 Ni\n0.987667 0.661506 0.326161 Ni\n0.338494 0.664655 0.326161 Ni\n0.622255 0.871293 0.249037 C\n0.626782 0.377745 0.249037 C\n0.128707 0.377745 0.750963 C\n0.622255 0.373218 0.750963 C\n",
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{
"id": "mp-1211837",
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"structure_string": "La8 Mg2\n1.0\n0.000000 5.837397 5.837397\n5.837397 0.000000 5.837397\n5.837397 5.837397 0.000000\nLa Mg\n8 2\ndirect\n0.397573 0.397573 0.397573 La\n0.397573 0.397573 0.807282 La\n0.397573 0.807282 0.397573 La\n0.852427 0.852427 0.442718 La\n0.852427 0.852427 0.852427 La\n0.807282 0.397573 0.397573 La\n0.852427 0.442718 0.852427 La\n0.442718 0.852427 0.852427 La\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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{
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{
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"structure_string": "Gd4 Hf4 Mo14 O56\n1.0\n4.992870 10.575637 0.000000\n-4.992870 10.575637 0.000000\n0.000000 5.531536 12.922790\nGd Hf Mo O\n4 4 14 56\ndirect\n0.149330 0.124577 0.062735 Gd\n0.850670 0.875423 0.937265 Gd\n0.875423 0.850670 0.437265 Gd\n0.124577 0.149330 0.562735 Gd\n0.419901 0.348475 0.187692 Hf\n0.580099 0.651525 0.812308 Hf\n0.651525 0.580099 0.312308 Hf\n0.348475 0.419901 0.687692 Hf\n0.499096 0.987712 0.174312 Mo\n0.500904 0.012288 0.825688 Mo\n0.012288 0.500904 0.325688 Mo\n0.987712 0.499096 0.674312 Mo\n0.455730 0.228627 0.476856 Mo\n0.544270 0.771373 0.523144 Mo\n0.771373 0.544270 0.023144 Mo\n0.228627 0.455730 0.976856 Mo\n0.811174 0.067321 0.146915 Mo\n0.188826 0.932679 0.853085 Mo\n0.932679 0.188826 0.353085 Mo\n0.067321 0.811174 0.646915 Mo\n0.297882 0.702118 0.250000 Mo\n0.702118 0.297882 0.750000 Mo\n0.486878 0.126688 0.217321 O\n0.513122 0.873312 0.782679 O\n0.873312 0.513122 0.282679 O\n0.126688 0.486878 0.717321 O\n0.640878 0.072340 0.495870 O\n0.359122 0.927660 0.504130 O\n0.927660 0.359122 0.004130 O\n0.072340 0.640878 0.995870 O\n0.317105 0.060012 0.166441 O\n0.682895 0.939988 0.833559 O\n0.939988 0.682895 0.333559 O\n0.060012 0.317105 0.666441 O\n0.934497 0.026270 0.398146 O\n0.065503 0.973730 0.601854 O\n0.973730 0.065503 0.101854 O\n0.026270 0.934497 0.898146 O\n0.796478 0.997712 0.282164 O\n0.203522 0.002288 0.717836 O\n0.002288 0.203522 0.217836 O\n0.997712 0.796478 0.782164 O\n0.577132 0.804846 0.260730 O\n0.422868 0.195154 0.739270 O\n0.195154 0.422868 0.239270 O\n0.804846 0.577132 0.760730 O\n0.664640 0.829298 0.471187 O\n0.335360 0.170702 0.528813 O\n0.170702 0.335360 0.028813 O\n0.829298 0.664640 0.971187 O\n0.828903 0.947128 0.084246 O\n0.171097 0.052872 0.915754 O\n0.052872 0.171097 0.415754 O\n0.947128 0.828903 0.584246 O\n0.609602 0.960871 0.049642 O\n0.390398 0.039129 0.950358 O\n0.039129 0.390398 0.450358 O\n0.960871 0.609602 0.549642 O\n0.375424 0.390140 0.043637 O\n0.624576 0.609860 0.956363 O\n0.609860 0.624576 0.456363 O\n0.390140 0.375424 0.543637 O\n0.260369 0.866144 0.158084 O\n0.739631 0.133856 0.841916 O\n0.133856 0.739631 0.341916 O\n0.866144 0.260369 0.658084 O\n0.441030 0.638458 0.318854 O\n0.558970 0.361542 0.681146 O\n0.361542 0.558970 0.181146 O\n0.638458 0.441030 0.818854 O\n0.641930 0.264023 0.124900 O\n0.358070 0.735977 0.875100 O\n0.735977 0.358070 0.375100 O\n0.264023 0.641930 0.624900 O\n0.447850 0.303697 0.339410 O\n0.552150 0.696303 0.660590 O\n0.696303 0.552150 0.160590 O\n0.303697 0.447850 0.839410 O\n",
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{
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]
}