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{
"id": "jvasp-112211",
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"structure_string": "H20 Pb1 C12 O4\n1.0\n3.728836 -0.107218 -0.418973\n-0.525296 5.550421 -0.194993\n0.122626 0.516385 14.882531\nH Pb C O\n20 1 12 4\ndirect\n0.634251 0.552160 0.381348 H\n0.972058 0.401201 0.496888 H\n0.404825 0.176948 0.927409 H\n0.032774 0.443463 0.059787 H\n0.460026 0.434618 0.762998 H\n0.922661 0.429693 0.797081 H\n0.611671 0.695755 0.621532 H\n0.066549 0.664437 0.655406 H\n0.781927 0.948450 0.486335 H\n0.230575 0.898841 0.517993 H\n0.959419 0.171944 0.350287 H\n0.390478 0.097562 0.381727 H\n0.374169 0.636064 0.906514 H\n0.844465 0.685319 0.936732 H\n0.556286 0.893218 0.769658 H\n0.016289 0.882672 0.803047 H\n0.758371 0.151235 0.635923 H\n0.213010 0.114559 0.667163 H\n0.207677 0.613339 0.334542 H\n0.420362 0.345253 0.526687 H\n0.770376 0.960303 0.106878 Pb\n0.824232 0.304511 0.028877 C\n0.609379 0.323988 0.953359 C\n0.627713 0.557682 0.901848 C\n0.695615 0.535398 0.802489 C\n0.780182 0.785932 0.762225 C\n0.853831 0.781093 0.663231 C\n0.217711 0.241611 0.388452 C\n0.031894 0.025431 0.527021 C\n0.164635 0.270427 0.488091 C\n0.384007 0.468334 0.342858 C\n0.471748 0.399088 0.251084 C\n0.966272 0.032154 0.626544 C\n0.229354 0.788060 0.068055 O\n0.797452 0.790426 0.243803 O\n0.362938 0.201468 0.213628 O\n0.703621 0.541828 0.206435 O\n",
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{
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"updated_at": "2022-09-04T14:38:46.707899Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.017389 0.016401 1.525114\n1.749903 5.757350 1.525114\n0.006014 0.004470 6.786866\nTm Mo Cl O\n2 2 2 8\ndirect\n0.778221 0.778221 0.108790 Tm\n0.221778 0.221779 0.891210 Tm\n0.362585 0.362585 0.269764 Mo\n0.637414 0.637415 0.730236 Mo\n0.991120 0.991121 0.762584 Cl\n0.008879 0.008879 0.237416 Cl\n0.705006 0.705007 0.461232 O\n0.294993 0.294993 0.538767 O\n0.509009 0.893521 0.845490 O\n0.455652 0.455652 0.801317 O\n0.106479 0.490991 0.154509 O\n0.893520 0.509009 0.845490 O\n0.544348 0.544348 0.198683 O\n0.490991 0.106479 0.154509 O\n",
"nsites": 14,
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"volume_molar": 10.10210279852467,
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-110619",
"created_at": "2022-09-04T14:38:39.806019Z",
"updated_at": "2022-09-04T14:38:39.806037Z",
"structure_string": "Ba1 Y1 Fe2 O5\n1.0\n3.900908 0.000000 0.000000\n0.000000 3.901035 0.000000\n0.000000 0.000000 7.405392\nBa Y Fe O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Y\n0.499999 0.500002 0.275940 Fe\n0.499999 0.500002 0.724060 Fe\n0.499999 0.000000 0.307306 O\n0.499999 0.000000 0.692693 O\n0.000000 0.500002 0.307308 O\n0.000000 0.500002 0.692692 O\n0.499999 0.500002 0.000000 O\n",
"nsites": 9,
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"density_atomic": 0.07986360352960155,
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"formula_full": "Ba1 Y1 Fe2 O5",
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},
{
"id": "jvasp-99973",
"created_at": "2022-09-04T14:38:40.530312Z",
"updated_at": "2022-09-04T14:38:40.530339Z",
"structure_string": "La1 Al1 Cu1 Ni3\n1.0\n4.080876 0.000000 0.000000\n0.000000 4.408808 2.379255\n0.000000 -0.042910 5.141562\nLa Al Cu Ni\n1 1 1 3\ndirect\n0.000000 0.500000 0.499999 La\n0.500000 0.000000 0.000000 Al\n0.500000 -0.000000 0.500000 Cu\n0.000000 0.172337 0.155280 Ni\n0.000000 0.827663 0.844719 Ni\n0.500000 0.500000 -0.000001 Ni\n",
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{
"id": "jvasp-119328",
"created_at": "2022-09-04T14:38:47.944605Z",
"updated_at": "2022-09-04T14:38:47.944628Z",
"structure_string": "Li1 V5 O7 F1\n1.0\n5.155719 0.002849 2.816345\n1.671990 4.877079 2.816345\n0.003986 0.002849 5.874795\nLi V O F\n1 5 7 1\ndirect\n0.241304 0.241304 0.241304 Li\n0.008291 0.008291 0.008291 V\n0.622330 0.622330 0.622331 V\n0.635606 0.121440 0.635606 V\n0.121439 0.635606 0.635606 V\n0.635605 0.635606 0.121440 V\n0.843612 0.380559 0.380560 O\n0.380559 0.380559 0.843612 O\n0.380559 0.843612 0.380560 O\n0.872792 0.872792 0.872793 O\n0.868251 0.394021 0.868251 O\n0.394021 0.868251 0.868251 O\n0.868250 0.868251 0.394022 O\n0.377376 0.377376 0.377377 F\n",
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],
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{
"id": "jvasp-112479",
"created_at": "2022-09-04T14:38:40.496628Z",
"updated_at": "2022-09-04T14:38:40.496654Z",
"structure_string": "Na1 Cu2 S2 O10\n1.0\n4.745296 -0.030012 2.157465\n1.040470 4.629920 2.157465\n-0.117672 -0.093554 7.826777\nNa Cu S O\n1 2 2 10\ndirect\n0.500000 0.500001 0.499999 Na\n-0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.078573 0.078573 0.700584 S\n0.921428 0.921428 0.299415 S\n0.169917 0.169917 0.818445 O\n0.830084 0.830084 0.181554 O\n0.201880 0.201880 0.491953 O\n0.798121 0.798121 0.508045 O\n0.752112 0.169836 0.748475 O\n0.169835 0.752112 0.748475 O\n0.247889 0.830165 0.251523 O\n0.830166 0.247890 0.251523 O\n0.656223 0.656223 0.953686 O\n0.343778 0.343778 0.046313 O\n",
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{
"id": "jvasp-110346",
"created_at": "2022-09-04T14:38:39.000007Z",
"updated_at": "2022-09-04T14:38:39.000031Z",
"structure_string": "K2 Tl1 As1 Cl6\n1.0\n6.650644 -0.000000 3.839751\n2.216882 6.270287 3.839751\n0.000000 0.000000 7.679502\nK Tl As Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.769725 0.230274 0.230274 Cl\n0.230274 0.230274 0.769726 Cl\n0.230274 0.769726 0.769726 Cl\n0.230274 0.769726 0.230274 Cl\n0.769725 0.230274 0.769726 Cl\n0.769725 0.769726 0.230274 Cl\n",
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"formula_full": "K2 Tl1 As1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-118987",
"created_at": "2022-09-04T14:38:47.449559Z",
"updated_at": "2022-09-04T14:38:47.449592Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n14.267422 -0.071523 1.523669\n14.000152 2.749578 1.523669\n0.047240 0.004475 5.723009\nLi Mn Co O\n8 2 4 14\ndirect\n0.428114 0.428118 0.786563 Li\n0.275349 0.275351 0.345750 Li\n0.150955 0.150959 0.936474 Li\n0.854437 0.854441 0.074786 Li\n0.713952 0.713957 0.644751 Li\n0.575504 0.575507 0.213976 Li\n0.001663 0.001664 0.498242 Li\n0.713550 0.713554 0.141592 Li\n0.000407 0.000407 -0.000790 Mn\n0.856506 0.856511 0.571420 Mn\n0.284071 0.284075 0.862038 Co\n0.144381 0.144383 0.425144 Co\n0.571637 0.571642 0.714255 Co\n0.428858 0.428861 0.286262 Co\n0.497699 0.497702 0.235357 O\n0.501432 0.501437 0.765207 O\n0.360818 0.360821 0.335939 O\n0.220049 0.220052 0.886629 O\n0.932084 0.932088 0.052647 O\n0.790186 0.790192 0.617939 O\n0.642496 0.642500 0.204268 O\n0.073999 0.074000 0.487903 O\n0.356182 0.356186 0.802554 O\n0.208216 0.208218 0.400440 O\n0.067524 0.067528 0.949635 O\n0.786081 0.786084 0.080199 O\n0.638148 0.638153 0.661507 O\n0.925651 0.925656 0.519323 O\n",
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{
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"created_at": "2022-09-04T14:38:39.793927Z",
"updated_at": "2022-09-04T14:38:39.793944Z",
"structure_string": "Zn2 Ni2 Ge4 O12\n1.0\n5.143436 -0.049124 0.825008\n0.983063 6.528249 0.501783\n-0.060574 0.018072 6.620609\nZn Ni Ge O\n2 2 4 12\ndirect\n0.750001 0.267793 0.732208 Zn\n0.249999 0.732208 0.267791 Zn\n0.250001 0.090344 0.909655 Ni\n0.750000 0.909656 0.090344 Ni\n0.787065 0.395318 0.205277 Ge\n0.712936 0.794724 0.604681 Ge\n0.212935 0.604683 0.794722 Ge\n0.287063 0.205277 0.395318 Ge\n0.628544 0.973533 0.798430 O\n0.871455 0.201573 0.026469 O\n0.617047 0.630850 0.132897 O\n0.882957 0.867104 0.369148 O\n0.382954 0.369150 0.867103 O\n0.908645 0.569078 0.706850 O\n0.091355 0.430922 0.293149 O\n0.408643 0.706851 0.569077 O\n0.128545 0.798428 0.973531 O\n0.591359 0.293150 0.430922 O\n0.117044 0.132896 0.630853 O\n0.371457 0.026467 0.201569 O\n",
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{
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"created_at": "2022-09-04T14:38:34.391216Z",
"updated_at": "2022-09-04T14:38:34.391242Z",
"structure_string": "Ba4 Y2 Cu6 O13\n1.0\n12.201174 -0.016609 2.802072\n10.976355 5.336028 2.690034\n-0.003438 0.015026 5.492106\nBa Y Cu O\n4 2 6 13\ndirect\n0.162742 0.645754 0.837258 Ba\n0.645752 0.162742 0.354247 Ba\n0.837258 0.354247 0.162742 Ba\n0.354247 0.837258 0.645752 Ba\n0.000000 0.500000 -0.000000 Y\n0.499999 0.000000 0.500000 Y\n0.743372 0.256628 0.743372 Cu\n0.256628 0.743373 0.256627 Cu\n0.933364 0.430463 0.569537 Cu\n0.430463 0.933365 0.066634 Cu\n0.066635 0.569537 0.430463 Cu\n0.569536 0.066636 0.933365 Cu\n0.304281 0.848041 0.151958 O\n0.151959 0.695720 0.304280 O\n0.695719 0.151960 0.848041 O\n0.690164 0.690166 0.809835 O\n0.190165 0.190165 0.309835 O\n0.311510 0.311512 0.688489 O\n0.190927 0.190928 0.809073 O\n0.809834 0.809835 0.690165 O\n0.309835 0.309835 0.190165 O\n0.809072 0.809073 0.190927 O\n0.848040 0.304281 0.695719 O\n0.688489 0.688489 0.311511 O\n0.500000 0.500000 0.500000 O\n",
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],
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{
"id": "jvasp-117066",
"created_at": "2022-09-04T14:38:48.166800Z",
"updated_at": "2022-09-04T14:38:48.166828Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.194024 -0.448274 -0.092173\n1.728117 7.356688 -2.176755\n-0.077181 -0.546706 8.806220\nLi Co P O\n4 4 4 16\ndirect\n0.685245 0.477627 0.025192 Li\n0.185233 0.477604 0.525184 Li\n0.451508 0.248881 0.262562 Li\n0.951504 0.248906 0.762552 Li\n0.480923 0.077557 0.543233 Co\n0.155819 0.648929 0.244508 Co\n0.980918 0.077590 0.043231 Co\n0.655808 0.648954 0.744521 Co\n0.477230 0.107470 0.892990 P\n0.977230 0.107446 0.392986 P\n0.159511 0.619070 0.894766 P\n0.659513 0.619040 0.394767 P\n0.910716 0.520113 0.862436 O\n0.410719 0.520077 0.362423 O\n0.819843 0.569009 0.528392 O\n0.319863 0.569035 0.028380 O\n0.808425 0.179448 0.551585 O\n0.308432 0.179477 0.051591 O\n0.726017 0.206441 0.925323 O\n0.565092 0.903829 0.845070 O\n0.328288 0.547079 0.736154 O\n0.828310 0.547039 0.236163 O\n0.071690 0.822716 0.942720 O\n0.571688 0.822686 0.442705 O\n0.816902 0.157470 0.259358 O\n0.065065 0.903800 0.345076 O\n0.226023 0.206409 0.425318 O\n0.316893 0.157483 0.759359 O\n",
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},
{
"id": "jvasp-110340",
"created_at": "2022-09-04T14:38:39.595759Z",
"updated_at": "2022-09-04T14:38:39.595787Z",
"structure_string": "K2 Li1 Co1 F6\n1.0\n4.820749 0.000000 2.783261\n1.606916 4.545045 2.783261\n0.000000 0.000000 5.566521\nK Li Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750001 0.749999 K\n0.500000 0.500001 0.499999 Li\n0.000000 0.000000 0.000000 Co\n0.762055 0.237945 0.237945 F\n0.237945 0.762056 0.762054 F\n0.237945 0.762056 0.237944 F\n0.762055 0.237945 0.762054 F\n0.237945 0.237945 0.762055 F\n0.762056 0.762056 0.237944 F\n",
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}
]
}