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{
"id": "mp-1218824",
"created_at": "2022-09-04T14:48:27.773865Z",
"structure_string": "Sr4 Fe2 Sb2 O12\n1.0\n0.000049 5.667849 -0.000039\n-5.700760 -0.000049 -0.000366\n0.001911 -0.000055 7.987565\nSr Fe Sb O\n4 2 2 12\ndirect\n0.499988 0.503307 0.250164 Sr\n0.000043 0.003238 0.750167 Sr\n0.000044 0.996767 0.249846 Sr\n0.499988 0.496838 0.749848 Sr\n0.999712 0.499715 0.499917 Fe\n0.499978 0.999772 0.999985 Fe\n0.000052 0.499999 0.999926 Sb\n0.499904 0.999919 0.500027 Sb\n0.500057 0.946581 0.748283 O\n0.000004 0.446547 0.248241 O\n0.000003 0.553534 0.751737 O\n0.500054 0.053552 0.251771 O\n0.748449 0.752395 0.471582 O\n0.248448 0.252370 0.971622 O\n0.751596 0.252388 0.971626 O\n0.251595 0.752349 0.471572 O\n0.751626 0.747677 0.028436 O\n0.251626 0.247702 0.528408 O\n0.748413 0.247653 0.528401 O\n0.248419 0.747698 0.028439 O\n",
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{
"id": "mp-1077802",
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"structure_string": "U2 Ga2 Cu2\n1.0\n2.320140 -4.018600 0.000000\n2.320140 4.018600 0.000000\n0.000000 0.000000 5.660570\nU Ga Cu\n2 2 2\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n",
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"elements": [
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"density": 11.682141580081847,
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"volume": 105.55507835192854,
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"updated_at": "2021-11-28T01:39:21.940000Z",
"spacegroup": 194
},
{
"id": "mp-1093661",
"created_at": "2022-09-04T14:48:27.827161Z",
"structure_string": "Zr2 Cu1 Ir1\n1.0\n-5.038355 5.475947 7.671315\n5.038355 -5.475947 7.671315\n5.038355 5.475947 -7.671315\nZr Cu Ir\n2 1 1\ndirect\n0.000000 0.268567 0.268567 Zr\n0.000000 0.731433 0.731433 Zr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"formula_full": "Zr2 Cu1 Ir1",
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"updated_at": "2021-11-28T01:39:23.971000Z",
"spacegroup": 71
},
{
"id": "mp-1214529",
"created_at": "2022-09-04T14:48:27.785326Z",
"structure_string": "Ba2 Gd2 Cu2 B2 O10\n1.0\n5.512761 0.000000 0.000000\n0.000000 5.512761 0.000000\n0.000000 0.000000 7.541521\nBa Gd Cu B O\n2 2 2 2 10\ndirect\n0.000000 0.000000 0.010835 Ba\n0.500000 0.500000 0.010835 Ba\n0.000000 0.000000 0.514720 Gd\n0.500000 0.500000 0.514720 Gd\n0.500000 0.000000 0.732850 Cu\n0.000000 0.500000 0.732850 Cu\n0.500000 0.000000 0.252268 B\n0.000000 0.500000 0.252268 B\n0.157476 0.657476 0.340005 O\n0.842524 0.342524 0.340005 O\n0.342524 0.157476 0.340005 O\n0.657476 0.842524 0.340005 O\n0.500000 0.000000 0.066993 O\n0.000000 0.500000 0.066993 O\n0.252657 0.752657 0.712662 O\n0.747343 0.247343 0.712662 O\n0.247343 0.252657 0.712662 O\n0.752657 0.747343 0.712662 O\n",
"nsites": 18,
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"elements": [
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"density": 6.505211411169715,
"density_atomic": 0.0785371670137379,
"volume": 229.19084917910774,
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"formula_full": "Ba2 Gd2 Cu2 B2 O10",
"formula_reduced": "BaGdCuBO5",
"formula_anonymous": "ABCDE5",
"energy": -154.29335949,
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"updated_at": "2021-11-28T01:39:24.846000Z",
"spacegroup": 100
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{
"id": "mp-1200251",
"created_at": "2022-09-04T14:48:27.790389Z",
"structure_string": "Cu8 P4 H4 O20\n1.0\n-0.006993 0.000000 5.945762\n8.121698 0.000000 -0.009723\n0.000000 8.518928 0.000000\nCu P H O\n8 4 4 20\ndirect\n0.251382 0.500167 0.002856 Cu\n0.751382 0.000167 0.497144 Cu\n0.748618 0.499833 0.997144 Cu\n0.248618 0.999833 0.502856 Cu\n0.988001 0.861517 0.874006 Cu\n0.488001 0.361517 0.625994 Cu\n0.011999 0.138483 0.125994 Cu\n0.511999 0.638483 0.374006 Cu\n0.494520 0.731513 0.751510 P\n0.994520 0.231513 0.748490 P\n0.505480 0.268487 0.248490 P\n0.005480 0.768487 0.251510 P\n0.010790 0.579887 0.793252 H\n0.510790 0.079887 0.706748 H\n0.989210 0.420113 0.206748 H\n0.489210 0.920113 0.293252 H\n0.499268 0.633123 0.910931 O\n0.999268 0.133123 0.589069 O\n0.500732 0.366877 0.089069 O\n0.000732 0.866877 0.410931 O\n0.292469 0.849542 0.747528 O\n0.792469 0.349542 0.752472 O\n0.707531 0.150458 0.252472 O\n0.207531 0.650458 0.247528 O\n0.471688 0.601860 0.616412 O\n0.971688 0.101860 0.883588 O\n0.528312 0.398140 0.383588 O\n0.028312 0.898140 0.116412 O\n0.003715 0.625353 0.900418 O\n0.503715 0.125353 0.599582 O\n0.996285 0.374647 0.099582 O\n0.496285 0.874647 0.400418 O\n0.715040 0.830733 0.732521 O\n0.215040 0.330733 0.767479 O\n0.284960 0.169267 0.267479 O\n0.784960 0.669267 0.232521 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-O-P",
"density": 3.8600839670234164,
"density_atomic": 0.08751123382145241,
"volume": 411.3757563223271,
"volume_molar": 6.881563082845871,
"formula_full": "Cu8 P4 H4 O20",
"formula_reduced": "Cu2PHO5",
"formula_anonymous": "ABC2D5",
"energy": -226.61516167,
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"updated_at": "2021-11-28T01:39:45.789000Z",
"spacegroup": 14
},
{
"id": "mp-32024",
"created_at": "2022-09-04T14:48:27.793970Z",
"structure_string": "Li6 Mn4 P6 O24\n1.0\n4.380973 7.494935 0.000000\n-4.380973 7.494935 0.000000\n0.000000 5.093320 7.266920\nLi Mn P O\n6 4 6 24\ndirect\n0.890121 0.746254 0.697397 Li\n0.372933 0.628318 0.744661 Li\n0.035367 0.361499 0.169446 Li\n0.361499 0.035367 0.669446 Li\n0.628318 0.372933 0.244661 Li\n0.746254 0.890121 0.197397 Li\n0.359930 0.849408 0.352929 Mn\n0.652448 0.148615 0.642371 Mn\n0.849408 0.359930 0.852929 Mn\n0.148615 0.652448 0.142371 Mn\n0.951048 0.048216 0.267301 P\n0.533478 0.744281 0.953485 P\n0.475546 0.242746 0.032565 P\n0.744281 0.533478 0.453485 P\n0.242746 0.475546 0.532565 P\n0.048216 0.951048 0.767301 P\n0.043520 0.487198 0.675820 O\n0.044141 0.771683 0.945635 O\n0.901510 0.968852 0.706390 O\n0.386167 0.278918 0.575793 O\n0.591111 0.729657 0.411225 O\n0.623669 0.288415 0.042668 O\n0.278918 0.386167 0.075793 O\n0.527850 0.251881 0.835416 O\n0.551269 0.929770 0.792428 O\n0.288415 0.623669 0.542668 O\n0.381697 0.705933 0.943623 O\n0.491837 0.739311 0.141954 O\n0.251881 0.527850 0.335416 O\n0.123678 0.007728 0.308290 O\n0.968852 0.901510 0.206390 O\n0.729657 0.591111 0.911225 O\n0.007728 0.123678 0.808290 O\n0.248953 0.916046 0.625059 O\n0.916046 0.248953 0.125059 O\n0.929770 0.551269 0.292428 O\n0.705933 0.381697 0.443623 O\n0.739311 0.491837 0.641954 O\n0.771683 0.044141 0.445635 O\n0.487198 0.043520 0.175820 O\n",
"nsites": 40,
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],
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"formula_full": "Li6 Mn4 P6 O24",
"formula_reduced": "Li3Mn2(PO4)3",
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"energy": -300.68948654,
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"spacegroup": 9
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{
"id": "mp-11301",
"created_at": "2022-09-04T14:48:27.801117Z",
"structure_string": "Ho1 Cd2\n1.0\n2.484401 -4.303108 0.000000\n2.484401 4.303108 0.000000\n0.000000 0.000000 3.439276\nHo Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
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{
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"structure_string": "Mg1 Mn1 Te2\n1.0\n4.552757 0.000000 0.000000\n0.000000 4.552757 0.000000\n0.000000 0.000000 6.411514\nMg Mn Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.259046 Te\n0.500000 0.000000 0.740954 Te\n",
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{
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"structure_string": "Ba6 Al3 Ni6 F33\n1.0\n3.695198 -6.400271 0.000000\n3.695198 6.400271 0.000000\n0.000000 0.000000 14.224274\nBa Al Ni F\n6 3 6 33\ndirect\n0.873545 0.859073 0.667104 Ba\n0.512930 0.170752 0.800535 Ba\n0.985527 0.126455 0.000437 Ba\n0.829248 0.342178 0.467202 Ba\n0.657822 0.487070 0.133869 Ba\n0.140927 0.014473 0.333770 Ba\n0.501219 0.675480 0.874382 Al\n0.174261 0.498781 0.207715 Al\n0.324520 0.825739 0.541048 Al\n0.982994 0.663571 0.884848 Ni\n0.137541 0.437124 0.719027 Ni\n0.562876 0.700417 0.385694 Ni\n0.680577 0.017006 0.218181 Ni\n0.299583 0.862459 0.052361 Ni\n0.336429 0.319423 0.551515 Ni\n0.000663 0.749666 0.020396 F\n0.844159 0.370398 0.926286 F\n0.749003 0.999337 0.353729 F\n0.411768 0.091531 0.495916 F\n0.863637 0.908269 0.177735 F\n0.248441 0.300674 0.187785 F\n0.908469 0.320237 0.162583 F\n0.699326 0.947767 0.854452 F\n0.044631 0.136363 0.511069 F\n0.592955 0.000437 0.086538 F\n0.679763 0.588232 0.829249 F\n0.250334 0.250997 0.687063 F\n0.603603 0.683350 0.987580 F\n0.360068 0.147789 0.019915 F\n0.079747 0.396397 0.320913 F\n0.629602 0.473761 0.592953 F\n0.321002 0.777165 0.912578 F\n0.407482 0.407045 0.419871 F\n0.324964 0.748538 0.418540 F\n0.316650 0.920253 0.654246 F\n0.423574 0.675036 0.751873 F\n0.852211 0.212279 0.686582 F\n0.787721 0.639932 0.353248 F\n0.456164 0.678998 0.245911 F\n0.999563 0.592518 0.753205 F\n0.091731 0.955369 0.844402 F\n0.526239 0.155841 0.259620 F\n0.280966 0.410659 0.878805 F\n0.129693 0.719034 0.212139 F\n0.251462 0.576426 0.085206 F\n0.052233 0.751559 0.521119 F\n0.222835 0.543836 0.579244 F\n0.589341 0.870307 0.545472 F\n",
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{
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"structure_string": "Eu3 Zr1\n1.0\n5.234367 0.000000 0.000000\n0.000000 5.234367 0.000000\n0.000000 0.000000 5.234367\nEu Zr\n3 1\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Zr\n",
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{
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"structure_string": "Li2 V16 F66\n1.0\n8.772339 -0.001125 -0.006670\n-4.387145 7.598756 0.013341\n-0.013837 0.023966 18.542861\nLi V F\n2 16 66\ndirect\n0.332850 0.667428 0.078879 Li\n0.667150 0.334578 0.578879 Li\n0.008374 0.673728 0.248489 V\n0.006105 0.342484 0.877991 V\n0.336313 0.993061 0.878338 V\n0.000150 0.999773 0.000846 V\n0.999850 0.999623 0.500846 V\n0.333415 0.667251 0.626705 V\n0.327518 0.335817 0.248614 V\n0.335322 0.327485 0.748956 V\n0.664678 0.992163 0.248956 V\n0.657388 0.662689 0.878304 V\n0.663687 0.656748 0.378338 V\n0.342612 0.005301 0.378304 V\n0.666585 0.333836 0.126705 V\n0.991626 0.665354 0.748489 V\n0.672482 0.008299 0.748614 V\n0.993895 0.336379 0.377991 V\n0.070494 0.870990 0.046465 F\n0.075994 0.863679 0.197602 F\n0.130035 0.932818 0.431938 F\n0.138872 0.868684 0.810219 F\n0.200327 0.800923 0.314420 F\n0.070290 0.540856 0.814405 F\n0.121412 0.592849 0.194216 F\n0.202766 0.733833 0.694746 F\n0.250354 0.797072 0.930001 F\n0.122698 0.524840 0.428408 F\n0.134496 0.539078 0.580807 F\n0.402281 0.876514 0.428784 F\n0.068006 0.197757 0.431893 F\n0.405414 0.866118 0.580623 F\n0.201806 0.451967 0.929422 F\n0.131373 0.270053 0.810487 F\n0.470738 0.930476 0.814623 F\n0.198895 0.399833 0.314071 F\n0.471155 0.879222 0.194259 F\n0.129246 0.198634 0.045968 F\n0.137370 0.213124 0.197858 F\n0.266244 0.470124 0.695240 F\n0.530565 0.796834 0.695061 F\n0.199548 0.127886 0.546295 F\n0.212719 0.138088 0.697902 F\n0.408021 0.529568 0.193827 F\n0.196753 0.066493 0.931577 F\n0.460121 0.595230 0.580636 F\n0.547590 0.749059 0.929450 F\n0.475251 0.597186 0.428517 F\n0.460108 0.529491 0.814562 F\n0.599787 0.798885 0.314415 F\n0.269448 0.130927 0.310421 F\n0.400213 0.199098 0.814415 F\n0.730552 0.861479 0.810421 F\n0.529262 0.459737 0.314623 F\n0.787281 0.925368 0.197902 F\n0.528845 0.408065 0.694259 F\n0.800452 0.928337 0.046295 F\n0.469435 0.266269 0.195061 F\n0.452410 0.201470 0.429450 F\n0.597719 0.474233 0.928784 F\n0.594586 0.460705 0.080623 F\n0.803247 0.869740 0.431577 F\n0.524749 0.121936 0.928517 F\n0.869965 0.802783 0.931938 F\n0.539879 0.135110 0.080636 F\n0.749646 0.546718 0.430001 F\n0.861128 0.729812 0.310219 F\n0.539892 0.069382 0.314562 F\n0.799673 0.600596 0.814420 F\n0.591978 0.121547 0.693827 F\n0.929506 0.800497 0.546465 F\n0.924006 0.787685 0.697602 F\n0.797234 0.531067 0.194746 F\n0.733756 0.203880 0.195240 F\n0.878588 0.471436 0.694216 F\n0.865504 0.404581 0.080807 F\n0.798194 0.250160 0.429422 F\n0.877302 0.402142 0.928408 F\n0.929710 0.470566 0.314405 F\n0.801105 0.200938 0.814071 F\n0.868627 0.138680 0.310487 F\n0.862630 0.075755 0.697858 F\n0.870754 0.069387 0.545968 F\n0.931994 0.129752 0.931893 F\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7983602853606535,
"density_atomic": 0.06796381988475922,
"volume": 1235.9517187590698,
"volume_molar": 8.86080383682268,
"formula_full": "Li2 V16 F66",
"formula_reduced": "LiV8F33",
"formula_anonymous": "AB8C33",
"energy": -523.94410195,
"energy_per_atom": -6.237429785119048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.25210195,
"band_gap": 0.9017,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0037477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.618000Z",
"spacegroup": 159
},
{
"id": "mp-1191195",
"created_at": "2022-09-04T14:48:27.856766Z",
"structure_string": "Eu4 Hf4 O14\n1.0\n0.000000 5.326442 5.326442\n5.326442 0.000000 5.326442\n5.326442 5.326442 0.000000\nEu Hf O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Eu\n0.125000 0.625000 0.125000 Eu\n0.125000 0.125000 0.625000 Eu\n0.125000 0.125000 0.125000 Eu\n0.125000 0.625000 0.625000 Hf\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.707760 0.707760 0.292240 O\n0.292240 0.292240 0.707760 O\n0.707760 0.292240 0.707760 O\n0.292240 0.707760 0.292240 O\n0.292240 0.707760 0.707760 O\n0.707760 0.292240 0.292240 O\n0.542240 0.542240 0.957760 O\n0.957760 0.957760 0.542240 O\n0.542240 0.957760 0.542240 O\n0.957760 0.542240 0.957760 O\n0.957760 0.542240 0.542240 O\n0.542240 0.957760 0.957760 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Hf",
"O"
],
"chemical_system": "Eu-Hf-O",
"density": 8.49303537548837,
"density_atomic": 0.07279156860320524,
"volume": 302.2328055591767,
"volume_molar": 8.273129533486692,
"formula_full": "Eu4 Hf4 O14",
"formula_reduced": "Eu2Hf2O7",
"formula_anonymous": "A2B2C7",
"energy": -231.10342084,
"energy_per_atom": -10.504700947272728,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.48542084,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:39:24.289000Z",
"spacegroup": 227
}
]
}